4-[3-(2,4-Dichloro-benzoyl)-thioureido]-benzenesulfonamide

ID: ALA179559

PubChem CID: 1014382

Max Phase: Preclinical

Molecular Formula: C14H11Cl2N3O3S2

Molecular Weight: 404.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1

Standard InChI:  InChI=1S/C14H11Cl2N3O3S2/c15-8-1-6-11(12(16)7-8)13(20)19-14(23)18-9-2-4-10(5-3-9)24(17,21)22/h1-7H,(H2,17,21,22)(H2,18,19,20,23)

Standard InChI Key:  ASZJDTFIBZKMPC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.5292    1.1208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458   -0.5542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1708   -0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333   -0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8958   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1708   -1.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083   -0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792   -0.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167    1.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917    0.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708    0.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167    1.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917    1.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167   -0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5958   -1.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917   -0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8958    0.6833    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708   -1.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042   -0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3083   -1.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  5  1  0
  4  2  1  0
  5 10  1  0
  6  4  2  0
  7  1  1  0
  8  4  1  0
  9  6  1  0
 10 19  1  0
 11  1  2  0
 12  1  2  0
 13  5  2  0
 14  2  2  0
 15  1  1  0
 16  7  1  0
 17  7  2  0
 18 21  1  0
 19 23  2  0
 20  6  1  0
 21  8  2  0
 22 16  2  0
 23 17  1  0
 24 18  1  0
 19 22  1  0
 18  9  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA179559

   4-({[(2,4-Dichlorobenzoyl)amino]carbothioyl}amino)benzenesulfonamide

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: 404.30

Molecular Weight (Monoisotopic): 402.9619

AlogP: 2.77

#Rotatable Bonds: 3

Polar Surface Area: 101.29

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.89

CX Basic pKa: ┄

CX LogP: 3.42

CX LogD: 3.42

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.68

Np Likeness Score: -2.38

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Source

Source(1):

• Scientific Literature