N-(4-amino-3-(trifluoromethyl)phenyl)-4-chlorobenzenesulfonamide

ID: ALA4795755

PubChem CID: 162673626

Max Phase: Preclinical

Molecular Formula: C13H10ClF3N2O2S

Molecular Weight: 350.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1C(F)(F)F

Standard InChI:  InChI=1S/C13H10ClF3N2O2S/c14-8-1-4-10(5-2-8)22(20,21)19-9-3-6-12(18)11(7-9)13(15,16)17/h1-7,19H,18H2

Standard InChI Key:  KTJFMJRAYXBLOZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   14.2018  -15.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7973  -14.8745    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3884  -15.5777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2157  -14.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2145  -15.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9226  -16.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6322  -15.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6294  -14.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9208  -14.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5079  -14.4661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0924  -14.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0959  -13.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3889  -13.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6803  -13.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6832  -14.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3907  -14.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3406  -16.1010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9224  -16.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2146  -17.3286    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.6300  -17.3290    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9146  -17.7347    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9720  -13.2416    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  4 10  1  0
 10  2  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  7 17  1  0
  6 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 14 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4795755

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 350.75

Molecular Weight (Monoisotopic): 350.0104

AlogP: 3.74

#Rotatable Bonds: 3

Polar Surface Area: 72.19

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.26

CX Basic pKa: 2.31

CX LogP: 3.11

CX LogD: 3.06

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.83

Np Likeness Score: -1.82

References

1. Xu F,Zhao Y,Zhou H,Li C,Zhang X,Hou T,Qu L,Wei L,Wang J,Liu Y,Liang X.  (2020)  Synthesis and evaluation of 3-(4-(phenoxymethyl)phenyl)propanoic acid and N-phenylbenzenesulfonamide derivatives as FFA4 agonists.,  30  (24): [PMID:33127539] [10.1016/j.bmcl.2020.127650]

Source

Source(1):

• Scientific Literature