N-(4-amino-2-methylphenyl)ethane-1-sulfonamide

• ChemBase ID: 261361
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: S(=O)(=O)(Nc1c(cc(N)cc1)C)CC
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1C)N
• InChI: InChI=1S/C9H14N2O2S/c1-3-14(12,13)11-9-5-4-8(10)6-7(9)2/h4-6,11H,3,10H2,1-2H3
• InChIKey: MTYUBMFMURYQHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-methylphenyl)ethane-1-sulfonamide
• IUPAC Traditional name: N-(4-amino-2-methylphenyl)ethanesulfonamide
• Synonyms: N-(4-amino-2-methylphenyl)ethane-1-sulfonamide

Database IDs

• MDL Number: MFCD09042751
• PubChem SID: 164317271
• PubChem CID: 16770466

CALCULATED PROPERTIES

• Acid pKa: 12.569427
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.49054784
• LogD (pH = 7.4): 0.53921705
• Log P: 0.5398776
• Molar Refractivity: 57.3552 cm^3
• Polarizability: 22.234692 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 0.192

Product Information

• Purity: 95%