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

ID: ALA4782622

PubChem CID: 16770747

Max Phase: Preclinical

Molecular Formula: C13H10F4N2O2S

Molecular Weight: 334.29

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C13H10F4N2O2S/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:  ASCKNJDMUVOKCW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   14.0243  -10.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6199   -9.5298    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2109  -10.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0382   -9.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0371  -10.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7451  -10.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4548  -10.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4519   -9.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7433   -9.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3304   -9.1213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9150   -9.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9184   -8.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2114   -7.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5029   -8.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5057   -9.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2132   -9.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1631  -10.7563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7449  -11.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0371  -11.9838    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4525  -11.9842    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7371  -12.3899    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7945   -7.8968    0.0000 F   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:

   

   ALA4782622

   N-[4-amino-3-(trifluoromethyl)phenyl]-4-fluorobenzenesulfonamide

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: 334.29

Molecular Weight (Monoisotopic): 334.0399

AlogP: 3.23

#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: 8.39

CX Basic pKa: 2.29

CX LogP: 2.65

CX LogD: 2.62

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.67

Np Likeness Score: -1.84

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