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

ID: ALA3732792

PubChem CID: 56941006

Max Phase: Preclinical

Molecular Formula: C18H15N5O2S2

Molecular Weight: 397.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccc(-c4nnn[nH]4)c3)s2)cc1

Standard InChI:  InChI=1S/C18H15N5O2S2/c1-12-5-7-13(8-6-12)16-9-10-17(26-16)27(24,25)21-15-4-2-3-14(11-15)18-19-22-23-20-18/h2-11,21H,1H3,(H,19,20,22,23)

Standard InChI Key:  LPPVVGXUJRZVRB-UHFFFAOYSA-N

Molfile:  

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    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
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   -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
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  -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
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  3  4  1  0
  4  5  2  0
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 17 18  2  0
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 20 21  1  0
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 24 25  1  0
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 26 27  1  0
 27 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3732792

   5-(4-Methylphenyl)-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: 397.49

Molecular Weight (Monoisotopic): 397.0667

AlogP: 3.70

#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: 3.85

CX LogD: 1.49

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.53

Np Likeness Score: -2.24

References

1.  (2012)  New compounds, 

2.  (2016)  Sulfonamide compounds, 

Source

Source(2):

• BindingDB Database
• Patent Bioactivity Data