SID85248340

ID: ALA1736524

PubChem CID: 25693950

Max Phase: Preclinical

Molecular Formula: C13H10Cl2N2O3S

Molecular Weight: 345.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1cc(C(=O)Nc2cccc(Cl)c2)ccc1Cl

Standard InChI:  InChI=1S/C13H10Cl2N2O3S/c14-9-2-1-3-10(7-9)17-13(18)8-4-5-11(15)12(6-8)21(16,19)20/h1-7H,(H,17,18)(H2,16,19,20)

Standard InChI Key:  SNRULNAOELIADS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.6397    1.4608    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471   -3.4892    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    2.2858    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    3.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3858    2.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9327    0.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182   -1.0142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0358    2.2858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    1.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963    0.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252    1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963    1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182   -0.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108   -0.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252    0.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9327   -1.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9327   -2.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471   -1.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471   -2.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616   -1.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616   -2.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  2 19  1  0
  3  4  2  0
  3  5  2  0
  3  8  1  0
  3  9  1  0
  6 13  2  0
  7 13  1  0
  7 16  1  0
  9 11  2  0
  9 12  1  0
 10 12  2  0
 10 13  1  0
 10 14  1  0
 11 15  1  0
 14 15  2  0
 16 17  2  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 19 21  2  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1736524

   4-chloro-N-(3-chlorophenyl)-3-sulfamoylbenzamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 345.21

Molecular Weight (Monoisotopic): 343.9789

AlogP: 2.89

#Rotatable Bonds: 3

Polar Surface Area: 89.26

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.85

CX Basic pKa: ┄

CX LogP: 2.88

CX LogD: 2.87

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.90

Np Likeness Score: -2.36

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays