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[ CAS No. 2905-23-9 ] {[proInfo.proName]}

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Chemical Structure| 2905-23-9
Chemical Structure| 2905-23-9
Structure of 2905-23-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2905-23-9 ]

CAS No. :2905-23-9 MDL No. :MFCD00051520
Formula : C6H4Cl2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :KMVZDSQHLDGKGV-UHFFFAOYSA-N
M.W : 211.07 Pubchem ID :76187
Synonyms :

Calculated chemistry of [ 2905-23-9 ]      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) : -6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.71
Log Po/w (XLOGP3) : 2.2
Log Po/w (WLOGP) : 3.35
Log Po/w (MLOGP) : 2.11
Log Po/w (SILICOS-IT) : 1.99
Consensus Log Po/w : 2.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.87
Solubility : 0.283 mg/ml ; 0.00134 mol/l
Class : Soluble
Log S (Ali) : -2.73
Solubility : 0.396 mg/ml ; 0.00187 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 [ 2905-23-9 ]

Signal Word:Danger Class:8,3
Precautionary Statements:P280-P305+P351+P338-P310 UN#:2920
Hazard Statements:H226-H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 2905-23-9 ]

* 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 [ 2905-23-9 ]

[ 2905-23-9 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 7749-47-5 ]
  • [ 2905-23-9 ]
  • [ 130240-03-8 ]
  • 2
  • [ 120-35-4 ]
  • [ 2905-23-9 ]
  • 3-(2-Chloro-benzenesulfonylamino)-4-methoxy-N-phenyl-benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With pyridine; Example 127 3-(2-Chlorobenzenesulfonylamino)-4-methoxy-N-phenyl-benzamide Pyridine (5 mL) was added to a mixture of 3-amino-4-methoxy-N-phenyl-benzamide (0.73 g, 3.0 mmol) and 2-chlorobenzenesulfonyl chloride (0.63 g, 3.0 mmol) and stirred under an inert atmosphere at room temperature. After 20 hours, the mixture was diluted with water (50 mL) and acidified with conc. HCl. After 2 hours, the mixture was extracted with dichloromethane (2*50 mL). The combined extracts were washed successively with dilute aqueous HCl, water, and sat. brine then dried over MgSO4 and stripped of solvent under reduced pressure to afford the product (1.1 g); m.p. 107-109 C., after trituration in diethyl ether. Calculated for C20H17ClN2O4S.0.3 Ether: C, 57.99; H, 4.59; N, 6.38. Found: C, 57.86; H, 4.65; N, 6.16.
  • 3
  • [ 24629-25-2 ]
  • [ 2905-23-9 ]
  • [ 1054529-07-5 ]
  • 5
  • [ 6398-87-4 ]
  • [ 2905-23-9 ]
  • 2-chloro-N-(3-formylphenyl)benzenesulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
78% 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.
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