4-(benzenesulfonyl)aniline

• ChemBase ID: 176649
• Molecular Formular: C12H11NO2S
• Molecular Mass: 233.28624
• Monoisotopic Mass: 233.0510496
• SMILES: c1c(ccc(c1)S(=O)(=O)c1ccccc1)N
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C12H11NO2S/c13-10-6-8-12(9-7-10)16(14,15)11-4-2-1-3-5-11/h1-9H,13H2
• InChIKey: GDYFDXDATVPPDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzenesulfonyl)aniline
• IUPAC Traditional name: 4-(benzenesulfonyl)aniline
• Synonyms: 4-(Phenylsulfonyl)benzenamine; p-(Phenylsulfonyl)aniline; 4-(Benzenesulfonyl)aniline; 4-(Benzenesulphonyl)phenylamine; 4-Aminodiphenyl Sulfone; 4-Aminophenyl Phenyl Sulfone; 4-Phenylsulfonylaniline; Phenyl p-Aminophenyl Sulfone; [4-(Phenylsulfonyl)phenyl]amine; p-Aminodiphenyl Sulfone; p-Aminophenyl Phenyl Sulfone; p-Phenylsulfonylaniline; 4-Phenylsulfonylaniline; 4-(benzenesulfonyl)aniline

Database IDs

• CAS Number: 7019-01-4
• MDL Number: MFCD00625703
• PubChem SID: 164232559
• PubChem CID: 516666

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0989902
• LogD (pH = 7.4): 2.0991523
• Log P: 2.0991545
• Molar Refractivity: 64.2906 cm^3
• Polarizability: 25.52305 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.903

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - P336790

4-Phenylsulfonylaniline is used in the preparation of novel Flufenamic acid analogues as inhibitors of androgen receptor mediated transcription.

REFERENCES

• Kemppainen, J., et al.: J. Biol. Chem., 267, 968 (1992)
• Amler, L., et al.: Cancer Res., 60, 6134 (1992)
• Klotz, L., et al.: Clin. Prostate Cancer, 3, 215 (1992)