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[ CAS No. 705-21-5 ] {[proInfo.proName]}

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Chemical Structure| 705-21-5
Chemical Structure| 705-21-5
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Product Details of [ 705-21-5 ]

CAS No. :705-21-5 MDL No. :MFCD00051698
Formula : C6H3Cl3O2S Boiling Point : -
Linear Structure Formula :- InChI Key :RJSQINMKOSOUGT-UHFFFAOYSA-N
M.W : 245.51 Pubchem ID :522388
Synonyms :

Calculated chemistry of [ 705-21-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.55
TPSA : 42.52 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : 3.2
Log Po/w (WLOGP) : 4.0
Log Po/w (MLOGP) : 2.7
Log Po/w (SILICOS-IT) : 2.66
Consensus Log Po/w : 2.91

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.68
Solubility : 0.051 mg/ml ; 0.000208 mol/l
Class : Soluble
Log S (Ali) : -3.76
Solubility : 0.0422 mg/ml ; 0.000172 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.18
Solubility : 0.0163 mg/ml ; 0.0000665 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 705-21-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:1759
Hazard Statements:H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 705-21-5 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 705-21-5 ]

[ 705-21-5 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 705-21-5 ]
  • [ 2133-34-8 ]
  • [ 309977-45-5 ]
YieldReaction ConditionsOperation in experiment
100% With N-ethyl-N,N-diisopropylamine; sodium hydroxide; In acetone; at 20℃; To a round bottom flask was added (,S)-azetidine-2-carboxylic acid (63, 51 1 mg, 5.05 mmol) and sodium hydroxide (7.0 mL of IN; 7.08 mmol). The reaction was cooled to 0 C and 3,5-dichlorobenzenesulfonyl chloride (65, 1.36 g, 5.56 mmol) was added followed by N,N- diisopropylethylamine (1.0 mL, 5.81 mmol) and acetone (7 mL) and the reaction was stirred overnight at room temperature. The acetone was evaporated and the aqueous layer extracted with diethyl ether (3 x 50 mL). The aqueous layer was adjusted to pH=l using cone. HC1 and then extracted with ethyl acetate (3 x 75 mL). The ethyl acetate layers were pooled, dried using sodium sulfate, filtered and concentrated in vacuo to give product (,S)-l-((3,5- dichlorophenyl)sulfonyl)azetidine-2-carboxylic acid (67, 1.6 g, 100% yield) as a white solid. LC- MS: tR=2.06 min; m/z=309.8, 31 1.9. 1 NHMR (400 MHz, DMSO-d6) delta ppm 13.08 (br. s., 1 H) 8.06 (t, J=1.83 Hz, 1 H) 7.85 (d, J=1.96 Hz, 2 H) 4.63 (dd, J=9.54, 7.58 Hz, 1 H) 3.67 - 3.88 (m, 2 H) 2.29 - 2.42 (m, 1 H) 2.13 - 2.28 (m, 1 H).
With hydrogenchloride; sodium carbonate; In water; Step A. N-(3,5-Dichlorobenzenesulfonyl)-2(S)-azetidinecarboxylic Acid To a magnetically stirred mixture of azetidine-2(S)-carboxylic acid (1 g, 10.5 mmol) and Na2CO3 (2.76 g, 20 mmol) in 15 mL of water at 0 C. was added 3.5-dichlorobenzenesulfonyl chloride (2.94 g, 12 mmol), and the reaction was allowed to slowly warm up to room temperature overnight. The reaction was quenched by careful addition of concentrated HCl at 0 C. (pH=ca. 2), and the product was extracted with EtOAc (3*15 mL). The extracts were dried over Na2SO4, and concentrated to dryness to provide the final productproduct as a white solid, which is >90% pure by 1H NMR and was used directly. 500 MHz 1H NMR (CD3OD): delta 2.3-2.4 (m, 2H), 3.39 (m, 1H), 3.95 (q, J=9 Hz, 1H), 4.68 (t, 1H, J=8.5 Hz), 7.62 (t, 1H, J=8 Hz), 7.73-7.70 (m, 1H), 7.79 (t, J=2 Hz, 1H), 7.84 (d, J=2 Hz, 1H).
  • 2
  • [ 705-21-5 ]
  • [ 120-35-4 ]
  • 3-(3,5-dichloro-benzenesulfonylamino)-4-methoxy-N-phenyl-benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With dmap; Example 118 3-(3,5-Dichloro-benzenesulfonylamino)-4-methoxy-N-phenyl-benzamide Prepared according to the procedure described for Example 116 using 3-amino-4-methoxy-N-phenyl-benzamide (0.7296 g, 3.00 mmol), 3,5-dichlorobenzenesulfonyl chloride (0.7327 g, 3.00 mmol), and 4-dimethylaminopyridine to obtain the product (1.01 g); m.p. 222-228 C. Calculated for C20H16N2O4Cl2S: C, 53.23; H, 3.57; N, 6.21. Found: C, 53.23; H, 3.51; N, 6.11.
Example 248 3-(3,5-Dichloro-benzenesulfonylamino)-4-methoxy-N-phenyl-benzamide The title compound has been made using the procedure of Example 121, but using 3-amino-4-methoxy-N-phenyl benzamide and 3,5-dichlorophenylsulfonyl chloride as starting materials, which are commercially available from Aldrich or Lancaster; m.p. 226-228 C.
  • 3
  • [ 705-21-5 ]
  • [ 120-35-4 ]
  • 3-[Bis[(3,5-dichlorophenyl)sulfonyl]amino]-4-methoxy-N-phenyl-benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Example 251 3-[Bis[(3,5-dichlorophenyl)sulfonyl]amino]-4-methoxy-N-phenyl-benzamide The title compound has been made using the procedure of Example 25, but using 3-amino-4-methoxy-N-phenyl benzamide and 3,5-dichlorophenylsulfonyl chloride as starting materials, which are commercially available from Aldrich or Lancaster; m.p. 228-231 C.
  • 4
  • [ 637343-77-2 ]
  • [ 705-21-5 ]
  • [ 97-08-5 ]
  • [ 1694-92-4 ]
  • [ 121-51-7 ]
  • [ 98-74-8 ]
  • C12H11N3O7S [ No CAS ]
  • C12H11N3O7S [ No CAS ]
  • C12H11N3O7S [ No CAS ]
  • C12H10Cl2N2O5S [ No CAS ]
  • C12H10ClN3O7S [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 4-methyl-morpholine; triethylamine; In dichloromethane;Combinatorial reaction / High throughput screening (HTS); To a solution of a sulfonyl chloride (K) (0.1 mmol) in dry DCM (1 mL) were add a solution of 9 (0.1 mmol, 0.1 M) in N-methylmorpholine and triethyl amine (20.2 mg, 0.2 mmol). The mixture was standing at rt for 6 h. The reaction was completed. The product was purified with preparative TLC.
  • 5
  • [ 705-21-5 ]
  • [ 24629-25-2 ]
  • [ 635288-61-8 ]
  • 6
  • [ 832710-65-3 ]
  • [ 705-21-5 ]
  • [ 1349633-00-6 ]
YieldReaction ConditionsOperation in experiment
60% With triethylamine; In dichloromethane; for 17h; 2,8-Diazaspiro[4.5]decan-1 -one hydrogen chloride (1 1 1 mg, 0.584 mmol) was dissolved in dichloromethane (10 mL) and triethylamine (0.244 mL, 1 .751 mmol), and 3,5-dichlorobenzenesulfonyl chloride (158 mg, 0.642 mmol) was added. After stirring for 17 h the reaction mixture was concentrated in vacuo and the resulting residue was purified by MDAP to give two batches of products: 8-[(3,5-dichlorophenyl)- sulfonyl]-2,8-diazaspiro[4.5]decan-1 -one (53.5 mg, 0.144 mmol, 25% yield) and 8- [(3,5-dichlorophenyl)sulfonyl]-2,8-diazaspiro[4.5]decan-1 -one (76.6 mg, 0.207 mmol, 35% yield) both as a white solid. 1 H NMR (400 MHz, DMSO-d6) delta ppm 1.45 (ddd, J=13.33, 3.27, 3.01 Hz, 2 H) 1.60 - 1 .72 (m, 2 H) 1 .81 (t, J=6.80 Hz, 2 H) 2.61 - 2.74 (m, 2 H) 3.10 (t, J=6.80 Hz, 2 H) 3.52 (ddd, J=12.02, 4.48, 4.17 Hz, 2 H) 7.61 (s, 1 H) 7.76 (d, J=1.92 Hz, 2 H) 8.05 (t, J=1.86 Hz, 1 H). MS ES+ve m/z 363 (M+H)
  • 7
  • [ 29608-05-7 ]
  • [ 705-21-5 ]
  • 3,5-dichloro-N-(4-(piperidin-1-ylmethyl)phenyl)benzenesulfonamide [ No CAS ]
  • 8
  • [ 6398-87-4 ]
  • [ 705-21-5 ]
  • 3,5-dichloro-N-(3-formylphenyl)benzenesulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
49% General procedure: To a stirred solution of compound 4 (0.50 g, 3 mmol) in 15 mLdichloromethane, pyridine (0.24 mL, 3 mmol) and correspondingbenzoyl chloride (3 mmol) were added at 0 C. The reaction mixturewas stirred for 30 min, after which it was washed with10 mL 4 N aqueous HCl solution and 10 mL saturated sodium chloridesolution. The organic layer was dried with anhydrous MgSO4and concentrated. The residue was dissolved in 20 mL dioxaneand then 15 mL of a 4 N aqueous HCl solution was added at roomtemperature. The reaction mixture was stirred at 50 C for 30 minafter which it was extracted with ethyl acetate (50 mL 3). Theextract was washed with saturated sodium chloride solution anddried with anhydrous MgSO4. After concentration, column chromatographyof the residue on silica gel (eluent PE/EA 7:1) generatedcompounds 5a-o. The spectral data are summarized in theSupplementary Information.
  • 9
  • [ 705-21-5 ]
  • [ 56293-29-9 ]
  • 12N-3',5'-dichlorobenzenesulfonyl aloperine [ No CAS ]
YieldReaction ConditionsOperation in experiment
83% With potassium carbonate; In dichloromethane; at 0 - 20℃; General procedure: To a stirred solution of <strong>[56293-29-9]aloperine</strong> (2.0 mmol) and K2CO3(6.0 mmol) in dichloromethane (20 mL), and the substituted benzoylchloride or sulfonyl chloride (2.0 mmol) was added. The reactionmixture was stirred at 0 C for 1e2 h until TLC analysisshowed completion of the reaction. Then the solvent was washedsuccessively with water (20 mL), brine (20 mL). The organic layerwas concentrated and purified by flash column chromatography onsilica gel with CH2Cl2/CH3OH as the eluent to get target compounds3aeb or 4aee.
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