N-(4-Bromophenyl)-3-chlorobenzenesulfonamide

ID: ALA3972388

PubChem CID: 8190105

Max Phase: Preclinical

Molecular Formula: C12H9BrClNO2S

Molecular Weight: 346.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(Nc1ccc(Br)cc1)c1cccc(Cl)c1

Standard InChI:  InChI=1S/C12H9BrClNO2S/c13-9-4-6-11(7-5-9)15-18(16,17)12-3-1-2-10(14)8-12/h1-8,15H

Standard InChI Key:  UMZDZFYORKOELP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    9.6660  -11.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0787  -11.0486    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2611  -11.0440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0732  -10.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3645   -9.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3617   -9.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0676   -8.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -9.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7791   -9.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7937  -11.4480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5008  -11.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2118  -11.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9148  -11.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9068  -10.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1958   -9.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4928  -10.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6524   -8.6060    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.6107   -9.7880    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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4  9  2  0
  2 10  1  0
  4  2  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 11 16  2  0
 10 11  1  0
  6 17  1  0
 14 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3972388

   N-(4-bromophenyl)-3-chlorobenzenesulfonamide

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: 346.63

Molecular Weight (Monoisotopic): 344.9226

AlogP: 3.90

#Rotatable Bonds: 3

Polar Surface Area: 46.17

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.72

CX Basic pKa: ┄

CX LogP: 3.83

CX LogD: 3.69

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.92

Np Likeness Score: -2.17

References

1. Yamada A, Kazui Y, Yoshioka H, Tanatani A, Mori S, Kagechika H, Fujii S..  (2016)  Development of N-(4-Phenoxyphenyl)benzenesulfonamide Derivatives as Novel Nonsteroidal Progesterone Receptor Antagonists.,  7  (12): [PMID:27994732] [10.1021/acsmedchemlett.6b00184]

Source

Source(1):

• Scientific Literature