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

ID: ALA4761616

Cas Number: 82565-48-8

PubChem CID: 12954617

Max Phase: Preclinical

Molecular Formula: C13H14N2O2S

Molecular Weight: 262.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(NS(=O)(=O)c2ccccc2)ccc1N

Standard InChI:  InChI=1S/C13H14N2O2S/c1-10-9-11(7-8-13(10)14)15-18(16,17)12-5-3-2-4-6-12/h2-9,15H,14H2,1H3

Standard InChI Key:  AXBUMSWYJVFITQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   31.7797  -22.3035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.3752  -21.5978    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.9662  -22.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7935  -21.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7924  -22.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5004  -22.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2101  -22.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2073  -21.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4987  -21.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0857  -21.1893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.6703  -21.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6738  -20.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9668  -19.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2582  -20.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2610  -21.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9686  -21.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9184  -22.8243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.5002  -23.6434    0.0000 C   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:

   

   ALA4761616

   N-(4-Amino-3-methylphenyl)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: 262.33

Molecular Weight (Monoisotopic): 262.0776

AlogP: 2.38

#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: 4.07

CX LogP: 2.15

CX LogD: 2.11

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.83

Np Likeness Score: -1.73

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