4-(4-Benzoyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide

ID: ALA4169712

PubChem CID: 145952834

Max Phase: Preclinical

Molecular Formula: C15H12N4O3S

Molecular Weight: 328.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc(-n2cc(C(=O)c3ccccc3)nn2)cc1

Standard InChI:  InChI=1S/C15H12N4O3S/c16-23(21,22)13-8-6-12(7-9-13)19-10-14(17-18-19)15(20)11-4-2-1-3-5-11/h1-10H,(H2,16,21,22)

Standard InChI Key:  BHZFXBHXTCMTTN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4681   -4.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722   -3.6567    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583   -4.0659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062   -4.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5257   -4.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9326   -3.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5253   -2.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7026   -2.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953   -3.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7571   -3.6535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2414   -4.3188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0228   -4.0665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0230   -3.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2418   -2.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7262   -2.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   -3.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7194   -2.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632   -2.9542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4442   -4.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1586   -4.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8680   -4.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8585   -3.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1436   -2.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  6 10  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
  9  2  1  0
  2 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4169712

   ---

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: 328.35

Molecular Weight (Monoisotopic): 328.0630

AlogP: 1.15

#Rotatable Bonds: 4

Polar Surface Area: 107.94

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.54

CX Basic pKa: ┄

CX LogP: 2.13

CX LogD: 2.13

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.72

Np Likeness Score: -1.94

References

1. Kumar R, Vats L, Bua S, Supuran CT, Sharma PK..  (2018)  Design and synthesis of novel benzenesulfonamide containing 1,2,3-triazoles as potent human carbonic anhydrase isoforms I, II, IV and IX inhibitors.,  155  [PMID:29909339] [10.1016/j.ejmech.2018.06.021]

Source

Source(1):

• Scientific Literature