4-methyl-N-(4-nitrophenyl)benzenesulfonamide

ID: ALA2272652

Cas Number: 734-25-8

PubChem CID: 69772

Product Number: N331309, Order Now?

Max Phase: Preclinical

Molecular Formula: C13H12N2O4S

Molecular Weight: 292.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1

Standard InChI:  InChI=1S/C13H12N2O4S/c1-10-2-8-13(9-3-10)20(18,19)14-11-4-6-12(7-5-11)15(16)17/h2-9,14H,1H3

Standard InChI Key:  ACOIHAFYVPPSOZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   13.2814  -20.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0968  -20.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5037  -19.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0963  -19.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2778  -19.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8746  -19.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3209  -19.9963    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7293  -20.7041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0260  -19.5796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3161  -19.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5465  -20.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9516  -21.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7680  -21.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1776  -20.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7648  -19.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9497  -19.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9976  -20.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4054  -19.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4069  -21.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0574  -20.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  7  9  2  0
  7 10  2  0
  8 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
 17 18  2  0
 17 19  1  0
 14 17  1  0
  6 20  1  0
M  CHG  2  17   1  19  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2272652

   4′-Nitro-p-toluenesulfonanilide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 292.32

Molecular Weight (Monoisotopic): 292.0518

AlogP: 2.70

#Rotatable Bonds: 4

Polar Surface Area: 89.31

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.51

CX Basic pKa: ┄

CX LogP: 2.91

CX LogD: 2.70

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.69

Np Likeness Score: -1.92

References

1. Kang JG, Hur JH, Choi SJ, Choi GJ, Cho KY, Ten LN, Park KH, Kang KY..  (2002)  Antifungal activities of N-arylbenzenesulfonamides against phytopathogens and control efficacy on wheat leaf rust and cabbage club root diseases.,  66  (12): [PMID:12596866] [10.1271/bbb.66.2677]

Source

Source(1):

• Scientific Literature