4-(trifluoromethyl)-N-(4-(trifluoromethyl)phenyl)benzenesulfonamide

ID: ALA1170011

Cas Number: 132481-91-5

PubChem CID: 287041

Max Phase: Preclinical

Molecular Formula: C14H9F6NO2S

Molecular Weight: 369.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(Nc1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C14H9F6NO2S/c15-13(16,17)9-1-5-11(6-2-9)21-24(22,23)12-7-3-10(4-8-12)14(18,19)20/h1-8,21H

Standard InChI Key:  SWMIHNZXBGWEHT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -2.4957    0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820   -0.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0656   -0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684    0.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823    1.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3539    1.2326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605    0.8201    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730    1.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520    0.1057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750    0.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0747   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4977   -0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7809    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2122   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6257    0.2943    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8007   -1.1346    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9267   -0.8342    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122   -0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.5346    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254   -0.1057    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267   -1.2339    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
  5  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
  7  8  1  0
  2 17  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  4  5  1  0
 17 20  1  0
  8 10  2  0
 14 21  1  0
  2  3  1  0
 21 22  1  0
  8 11  1  0
 21 23  1  0
  5  6  2  0
 21 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1170011

   4-(trifluoromethyl)-N-(4-(trifluoromethyl)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: 369.29

Molecular Weight (Monoisotopic): 369.0258

AlogP: 4.53

#Rotatable Bonds: 3

Polar Surface Area: 46.17

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.84

CX Basic pKa: ┄

CX LogP: 4.22

CX LogD: 4.10

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.81

Np Likeness Score: -1.40

References

1. Caridha D, Kathcart AK, Jirage D, Waters NC..  (2010)  Activity of substituted thiophene sulfonamides against malarial and mammalian cyclin dependent protein kinases.,  20  (13): [PMID:20627564] [10.1016/j.bmcl.2010.05.039]

Source

Source(1):

• Scientific Literature