4-amino-N-(2-chlorophenyl)benzene-1-sulfonamide

• ChemBase ID: 229574
• Molecular Formular: C12H11ClN2O2S
• Molecular Mass: 282.74594
• Monoisotopic Mass: 282.02297628
• SMILES: S(=O)(=O)(Nc1c(Cl)cccc1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C12H11ClN2O2S/c13-11-3-1-2-4-12(11)15-18(16,17)10-7-5-9(14)6-8-10/h1-8,15H,14H2
• InChIKey: XZQHDUUDKCHQIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(2-chlorophenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(2-chlorophenyl)benzenesulfonamide
• Synonyms: 4-Amino-N-(2-chloro-phenyl)-benzenesulfonamide

Database IDs

• CAS Number: 19837-85-5
• MDL Number: MFCD01016100
• PubChem SID: 164285484
• PubChem CID: 3405810

CALCULATED PROPERTIES

• Acid pKa: 9.392023
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2358084
• LogD (pH = 7.4): 2.2321308
• Log P: 2.2360299
• Molar Refractivity: 72.3954 cm^3
• Polarizability: 28.227726 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.052

Product Information

• Purity: 95%