4-Bromo-2-fluoro-N-[3-(1H-tetrazol-5-yl)phenyl]benzenesulfonamide

ID: ALA3727849

PubChem CID: 56941606

Max Phase: Preclinical

Molecular Formula: C13H9BrFN5O2S

Molecular Weight: 398.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(Nc1cccc(-c2nnn[nH]2)c1)c1ccc(Br)cc1F

Standard InChI:  InChI=1S/C13H9BrFN5O2S/c14-9-4-5-12(11(15)7-9)23(21,22)18-10-3-1-2-8(6-10)13-16-19-20-17-13/h1-7,18H,(H,16,17,19,20)

Standard InChI Key:  QGGLLVQWTIFXTN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394   -3.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -4.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993   -3.7521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993   -5.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968   -6.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5937   -7.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931   -8.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044   -7.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -6.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -8.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488   -9.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9172  -10.0350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625   -8.7332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6547   -7.6221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 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
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3727849

   4-Bromo-2-fluoro-N-[3-(1H-tetrazol-5-yl)phenyl]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: 398.22

Molecular Weight (Monoisotopic): 396.9644

AlogP: 2.57

#Rotatable Bonds: 4

Polar Surface Area: 100.63

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.28

CX Basic pKa: ┄

CX LogP: 2.65

CX LogD: 0.45

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.70

Np Likeness Score: -2.69

References

1.  (2012)  New compounds, 

2.  (2016)  Sulfonamide compounds, 

Source

Source(2):

• BindingDB Database
• Patent Bioactivity Data