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

ID: ALA3728006

PubChem CID: 56940872

Max Phase: Preclinical

Molecular Formula: C18H15N5O3S2

Molecular Weight: 413.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1-c1ccc(S(=O)(=O)Nc2cccc(-c3nnn[nH]3)c2)s1

Standard InChI:  InChI=1S/C18H15N5O3S2/c1-26-15-8-3-2-7-14(15)16-9-10-17(27-16)28(24,25)21-13-6-4-5-12(11-13)18-19-22-23-20-18/h2-11,21H,1H3,(H,19,20,22,23)

Standard InChI Key:  PXNKGZAABVGNTA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    2.6003   -1.4977    0.0000 O   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2122   -3.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7464   -5.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7536   -5.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149   -3.8587    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362   -6.4967    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294   -6.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436   -7.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288   -7.8691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129   -9.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3078  -10.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1939  -11.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851  -11.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903  -10.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4042   -8.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822   -9.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7700  -11.0797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1371  -10.4624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9726   -8.9715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5037   -8.6673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
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 11 12  2  0
 12 13  1  0
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 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:

   

   ALA3728006

   5-(2-Methoxyphenyl)-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: 413.48

Molecular Weight (Monoisotopic): 413.0616

AlogP: 3.40

#Rotatable Bonds: 6

Polar Surface Area: 109.86

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.28

CX Basic pKa: ┄

CX LogP: 3.17

CX LogD: 0.80

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.50

Np Likeness Score: -2.02

References

1.  (2012)  New compounds, 

2.  (2016)  Sulfonamide compounds, 

Source

Source(2):

• BindingDB Database
• Patent Bioactivity Data