N-(4-amino-3-fluorophenyl)benzenesulfonamide

ID: ALA4790052

PubChem CID: 81762207

Max Phase: Preclinical

Molecular Formula: C12H11FN2O2S

Molecular Weight: 266.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ccc(NS(=O)(=O)c2ccccc2)cc1F

Standard InChI:  InChI=1S/C12H11FN2O2S/c13-11-8-9(6-7-12(11)14)15-18(16,17)10-4-2-1-3-5-10/h1-8,15H,14H2

Standard InChI Key:  DXNLPXGYNCZMPX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    5.0559   -3.9745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6514   -3.2688    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2424   -3.9719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697   -3.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0686   -4.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766   -4.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4863   -4.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4835   -3.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7748   -2.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3619   -2.8603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9465   -2.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9500   -2.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430   -1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344   -2.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372   -2.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1946   -4.4953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7764   -5.3144    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
M  END

Alternative Forms

1. Parent:

   

   ALA4790052

   N-(4-amino-3-fluorophenyl)benzenesulfonamide

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: 266.30

Molecular Weight (Monoisotopic): 266.0525

AlogP: 2.21

#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: 8.12

CX Basic pKa: 2.95

CX LogP: 1.77

CX LogD: 1.71

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.84

Np Likeness Score: -1.91

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