3-amino-N-(3-chlorophenyl)-4-methylbenzene-1-sulfonamide

• ChemBase ID: 229493
• Molecular Formular: C13H13ClN2O2S
• Molecular Mass: 296.77252
• Monoisotopic Mass: 296.03862635
• SMILES: S(=O)(=O)(c1cc(c(cc1)C)N)Nc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)NS(=O)(=O)c1ccc(c(c1)N)C
• InChI: InChI=1S/C13H13ClN2O2S/c1-9-5-6-12(8-13(9)15)19(17,18)16-11-4-2-3-10(14)7-11/h2-8,16H,15H2,1H3
• InChIKey: KAQZLOJOTKYBDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(3-chlorophenyl)-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-(3-chlorophenyl)-4-methylbenzenesulfonamide
• Synonyms: 3-Amino-N-(3-chloro-phenyl)-4-methyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD02702850
• PubChem SID: 164285403
• PubChem CID: 4982585

CALCULATED PROPERTIES

• Acid pKa: 7.8704176
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7476373
• LogD (pH = 7.4): 2.639275
• Log P: 2.7494512
• Molar Refractivity: 77.4366 cm^3
• Polarizability: 29.979916 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 3.061

Product Information

• Purity: 95%