4-(4-chlorobenzenesulfonyl)aniline

• ChemBase ID: 159981
• Molecular Formular: C12H10ClNO2S
• Molecular Mass: 267.7313
• Monoisotopic Mass: 267.01207725
• SMILES: c1c(ccc(c1)S(=O)(=O)c1ccc(cc1)Cl)N
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H10ClNO2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,14H2
• InChIKey: RWIUBJDOESNTFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorobenzenesulfonyl)aniline
• IUPAC Traditional name: 4-(4-chlorobenzenesulfonyl)aniline
• Synonyms: 4-[(4-Chlorophenyl)sulfonyl]benzenamine; p-[(p-Chlorophenyl)sulfonyl]aniline; 4-(4-Chlorobenzenesulfonyl)phenylamine; 4-Amino-4'-chlorodiphenyl Sulfone; 4-Aminophenyl 4-chlorophenyl Sulfone; NSC 23812; NSC 51990; p-(p-Chlorophenylsulfonyl)aniline; p-Aminophenyl p-Chlorophenyl Sulfone; 4-Amino-4'-chlorodiphenyl Sulfone; 4-((4-Chlorophenyl)sulfonyl)aniline

Database IDs

• CAS Number: 7146-68-1
• MDL Number: MFCD00025350
• PubChem SID: 162254116
• PubChem CID: 229818

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7030854
• LogD (pH = 7.4): 2.7031977
• Log P: 2.7031991
• Molar Refractivity: 69.0954 cm^3
• Polarizability: 27.402826 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - A603775

4-Amino-4'-chlorodiphenyl sulfone is a substituted 4-aminodiphenylsulfone as Escherichia coli dihydropteroate synthase inhibitor.

REFERENCES

• Lopez de Compadre, R.L., et al.: J. Med. Chem., 31, 2315 (1988)