3-methoxy-N-(4-sulfamoylphenylcarbamothioyl)benzamide

ID: ALA2298023

PubChem CID: 76327728

Max Phase: Preclinical

Molecular Formula: C15H15N3O4S2

Molecular Weight: 365.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)c1

Standard InChI:  InChI=1S/C15H15N3O4S2/c1-22-12-4-2-3-10(9-12)14(19)18-15(23)17-11-5-7-13(8-6-11)24(16,20)21/h2-9H,1H3,(H2,16,20,21)(H2,17,18,19,23)

Standard InChI Key:  QSIPGUMUVCAWES-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
   11.7859  -13.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7848  -14.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4928  -14.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2025  -14.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1997  -13.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4911  -12.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9058  -12.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6151  -13.2064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9028  -11.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3212  -12.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0305  -13.2011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3182  -11.9780    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.7367  -12.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4419  -13.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1476  -12.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1449  -11.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4307  -11.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7280  -11.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8506  -11.5567    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.5603  -11.9616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4363  -10.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2535  -10.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0781  -12.8069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0779  -11.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  2  0
  1 23  1  0
 23 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2298023

   3-methoxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide

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: 365.44

Molecular Weight (Monoisotopic): 365.0504

AlogP: 1.47

#Rotatable Bonds: 4

Polar Surface Area: 110.52

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.89

CX Basic pKa: ┄

CX LogP: 2.06

CX LogD: 2.06

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.71

Np Likeness Score: -2.12

References

1. Saeed A, Zaib S, Pervez A, Mumtaz A, Shahid M, Iqbal J.  (2013)  Synthesis, molecular docking studies, and in vitro screening of sulfanilamide-thiourea hybrids as antimicrobial and urease inhibitors,  22  (8): [10.1007/s00044-012-0376-4]

Source

Source(1):

• Scientific Literature