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

ID: ALA4758125

PubChem CID: 156635003

Max Phase: Preclinical

Molecular Formula: C13H10BrF3N2O2S

Molecular Weight: 395.20

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C13H10BrF3N2O2S/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:  RSRHIMAVYBGQCV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   14.6393  -22.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2348  -21.6721    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8258  -22.3752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6532  -21.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6520  -22.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3601  -22.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0697  -22.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0669  -21.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3583  -21.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9454  -21.2636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5299  -21.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5334  -20.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8264  -20.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1178  -20.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1206  -21.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8282  -21.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7781  -22.8986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3599  -23.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6521  -24.1262    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0675  -24.1265    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3521  -24.5322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4095  -20.0391    0.0000 Br  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:

   

   ALA4758125

   ---

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: 395.20

Molecular Weight (Monoisotopic): 393.9598

AlogP: 3.85

#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: 8.23

CX Basic pKa: 2.32

CX LogP: 3.28

CX LogD: 3.23

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.78

Np Likeness Score: -1.69

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