5-amino-N-(3-chlorophenyl)-2-methylbenzene-1-sulfonamide

• ChemBase ID: 229468
• Molecular Formular: C13H13ClN2O2S
• Molecular Mass: 296.77252
• Monoisotopic Mass: 296.03862635
• SMILES: S(=O)(=O)(c1cc(N)ccc1C)Nc1cc(Cl)ccc1
• Canonical SMILES: Nc1ccc(c(c1)S(=O)(=O)Nc1cccc(c1)Cl)C
• InChI: InChI=1S/C13H13ClN2O2S/c1-9-5-6-11(15)8-13(9)19(17,18)16-12-4-2-3-10(14)7-12/h2-8,16H,15H2,1H3
• InChIKey: RRGXVVNGZBFMBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-(3-chlorophenyl)-2-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-N-(3-chlorophenyl)-2-methylbenzenesulfonamide
• Synonyms: 5-Amino-N-(3-chloro-phenyl)-2-methyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD02703353
• PubChem SID: 164285378
• PubChem CID: 3574568

CALCULATED PROPERTIES

• Acid pKa: 7.782999
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7465982
• LogD (pH = 7.4): 2.619027
• Log P: 2.7494512
• Molar Refractivity: 77.4366 cm^3
• Polarizability: 29.98049 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 3.111

Product Information

• Purity: 95%