5-(2,4-Difluorophenyl)-N-[3-(1H-tetrazol-5-yl)phenyl]thiophene-2-sulfonamide

ID: ALA3729843

PubChem CID: 56942466

Max Phase: Preclinical

Molecular Formula: C17H11F2N5O2S2

Molecular Weight: 419.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(Nc1cccc(-c2nnn[nH]2)c1)c1ccc(-c2ccc(F)cc2F)s1

Standard InChI:  InChI=1S/C17H11F2N5O2S2/c18-11-4-5-13(14(19)9-11)15-6-7-16(27-15)28(25,26)22-12-3-1-2-10(8-12)17-20-23-24-21-17/h1-9,22H,(H,20,21,23,24)

Standard InChI Key:  SWJBDTDOOUUIAP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 31  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
   -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
   -2.3383   -1.3500    0.0000 F   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
   -2.5987    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7390    2.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2067    3.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9546    1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9492    0.8772    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4444    1.8313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9304    0.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6376    1.7034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3293    3.0436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8216    2.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7078    4.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1990    3.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8041    2.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9180    1.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4268    1.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5235   -0.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9803   -0.3232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1293   -1.8157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7558   -2.4187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7580   -1.2988    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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
 12 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3729843

   5-(2,4-Difluorophenyl)-N-[3-(1H-tetrazol-5-yl)phenyl]thiophene-2-sulfonamide

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: 419.44

Molecular Weight (Monoisotopic): 419.0322

AlogP: 3.67

#Rotatable Bonds: 5

Polar Surface Area: 100.63

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.28

CX Basic pKa: ┄

CX LogP: 3.62

CX LogD: 1.24

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.51

Np Likeness Score: -2.49

References

1.  (2012)  New compounds, 

2.  (2016)  Sulfonamide compounds, 

Source

Source(2):

• BindingDB Database
• Patent Bioactivity Data