2,6-Dichloro-N-[3-(1H-tetrazol-5-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide

ID: ALA3728448

PubChem CID: 56943090

Max Phase: Preclinical

Molecular Formula: C14H8Cl2F3N5O2S

Molecular Weight: 438.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(Nc1cccc(-c2nnn[nH]2)c1)c1c(Cl)cc(C(F)(F)F)cc1Cl

Standard InChI:  InChI=1S/C14H8Cl2F3N5O2S/c15-10-5-8(14(17,18)19)6-11(16)12(10)27(25,26)22-9-3-1-2-7(4-9)13-20-23-24-21-13/h1-6,22H,(H,20,21,23,24)

Standard InChI Key:  FWWHLAWZTCOXKV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    3.6384   -0.9011    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984   -2.7004    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377   -2.1009    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 Cl  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 Cl  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
   -2.5988    1.5004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6378    0.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998    3.0012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8995    3.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9027    5.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2032    5.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5007    5.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4977    3.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7958    2.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1495    3.6095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1491    2.4911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3944    1.1948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9283    1.5120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12  5  1  0
  9 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
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 22 17  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3728448

   2,6-Dichloro-N-[3-(1H-tetrazol-5-yl)phenyl]-4-(trifluoromethyl)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: 438.22

Molecular Weight (Monoisotopic): 436.9728

AlogP: 3.99

#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: 3.83

CX LogD: 1.57

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.64

Np Likeness Score: -2.23

References

1.  (2012)  New compounds, 

2.  (2016)  Sulfonamide compounds, 

Source

Source(2):

• BindingDB Database
• Patent Bioactivity Data