N-(3-amino-2-methylphenyl)benzenesulfonamide

• ChemBase ID: 276109
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: S(=O)(=O)(Nc1c(c(N)ccc1)C)c1ccccc1
• Canonical SMILES: Cc1c(N)cccc1NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C13H14N2O2S/c1-10-12(14)8-5-9-13(10)15-18(16,17)11-6-3-2-4-7-11/h2-9,15H,14H2,1H3
• InChIKey: KHZRFOLFCQIVLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-2-methylphenyl)benzenesulfonamide
• IUPAC Traditional name: N-(3-amino-2-methylphenyl)benzenesulfonamide
• Synonyms: N-(3-amino-2-methylphenyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD09047793
• PubChem SID: 164332019
• PubChem CID: 16775361

CALCULATED PROPERTIES

• Acid pKa: 7.8813047
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1294193
• LogD (pH = 7.4): 2.0374
• Log P: 2.1454065
• Molar Refractivity: 72.6318 cm^3
• Polarizability: 28.091345 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.242

Product Information

• Purity: 95%