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[ CAS No. 2888-06-4 ] {[proInfo.proName]}

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Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 2888-06-4
Chemical Structure| 2888-06-4
Structure of 2888-06-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2888-06-4 ]

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Product Details of [ 2888-06-4 ]

CAS No. :2888-06-4 MDL No. :MFCD00051697
Formula : C6H4Cl2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :OINWZUJVEXUHCC-UHFFFAOYSA-N
M.W : 211.07 Pubchem ID :17909
Synonyms :

Calculated chemistry of [ 2888-06-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
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 : 44.54
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) : -5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : 2.75
Log Po/w (WLOGP) : 3.35
Log Po/w (MLOGP) : 2.11
Log Po/w (SILICOS-IT) : 1.99
Consensus Log Po/w : 2.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.22
Solubility : 0.128 mg/ml ; 0.000604 mol/l
Class : Soluble
Log S (Ali) : -3.3
Solubility : 0.106 mg/ml ; 0.000504 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.56
Solubility : 0.058 mg/ml ; 0.000275 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 2888-06-4 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3265
Hazard Statements:H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 2888-06-4 ]

* 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 [ 2888-06-4 ]

[ 2888-06-4 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 45865-42-7 ]
  • [ 2888-06-4 ]
  • N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-chlorobenzenesulfonamide [ No CAS ]
  • 2
  • [ 2888-06-4 ]
  • [ 120-35-4 ]
  • 3-(3-Chloro-benzenesulfonylamino)-4-methoxy-N-phenyl-benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Example 123 3-(3-Chloro-benzenesulfonylamino)-4-methoxy-N-phenyl-benzamide Prepared according to the procedure described for Example 121 using 3-chlorobenzenesulfonyl chloride (2.27 g, 10 mmol) and 3-amino-4-methoxy-N-phenyl-benzamide (2.43 g, 10.0 mmol) to afford the product (3.846 g); m.p. 197-199 C. Calculated for C20H17ClN2O4S: C, 56.20; H, 4.01; N, 9.83. Found: C, 56.43; H, 4.10; N, 9.81.
  • 3
  • [ 2888-06-4 ]
  • [ 24629-25-2 ]
  • [ 635288-56-1 ]
  • 4
  • [ 2888-06-4 ]
  • [ 34176-31-3 ]
  • 3-chloro-N-(5-methyl-4-phenylthiazol-2-yl)benzenesulfonamide [ No CAS ]
  • 5
  • [ 29608-05-7 ]
  • [ 2888-06-4 ]
  • 3-chloro-N-(4-(piperidin-1-ylmethyl)phenyl)benzenesulfonamide [ No CAS ]
  • 6
  • [ 4265-25-2 ]
  • [ 2888-06-4 ]
  • 3-((3-chlorophenyl)thio)-2-methylbenzofuran [ No CAS ]
YieldReaction ConditionsOperation in experiment
44% With triphenylphosphine; potassium iodide; In ethanol; at 100℃; for 24h;Sealed tube; General procedure: 2-substituted benzofurans (0.5 mmol), aryl sulfonyl chloride (0.6 mmol), PPh3 (262 mg, 1.0 mmol), KI (17 mg, 0.1 mmol) or KI (42 mg, 0.25 mmol) and EtOH (1.0 mL) were mixed in a sealed tube. The mixture was stirred at 90 C or 100 C for 12 hours or 24 hours. Then, the solvent was evaporated under reduced pressure and the residue was purified by silica gel column chromatography to afford the pure product.
  • 7
  • [ 6398-87-4 ]
  • [ 2888-06-4 ]
  • 3-chloro-N-(3-formylphenyl)benzenesulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
74% 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.
  • 8
  • [ 2888-06-4 ]
  • [ 436-77-1 ]
  • 7O-m-chlorobenzenesulfonylfangchinoline [ No CAS ]
YieldReaction ConditionsOperation in experiment
50% General procedure: To a solution of compound 1 (608 mg, 1 mmol) in DCM (8 mL), TEA (152 mg, 1.5 mmol) wasadded. The mixture was stirred for 30 min at ambient temperature, then the appropriate acyl orsulfonyl chloride (1.1 mmol) was added. The mixture was stirred for 1-5 h at ambient temperatureuntil TLC indicated the completion of the reaction. The reaction mixture was diluted with water andextracted with DCM (2 Chi 30 mL). The combined organic phase was washed with water and brine, dried over anhydrous Na2SO4 and filtered, followed by solvent removal. The residue was purifiedover by flash chromatography over silica gel using a DCM/MeOH gradient as the eluent, to givecompounds 4c-4e, 5a or 5b.
  • 9
  • [ 2888-06-4 ]
  • [ 84832-02-0 ]
  • methyl 3-((3-chlorophenyl)sulfonylamino)-2,6-difluorobenzoate [ No CAS ]
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