N-(4-aminophenyl)ethane-1-sulfonamide

• ChemBase ID: 260400
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: S(=O)(=O)(Nc1ccc(N)cc1)CC
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1)N
• InChI: InChI=1S/C8H12N2O2S/c1-2-13(11,12)10-8-5-3-7(9)4-6-8/h3-6,10H,2,9H2,1H3
• InChIKey: CPPJVBODPOBMCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)ethane-1-sulfonamide
• IUPAC Traditional name: N-(4-aminophenyl)ethanesulfonamide
• Synonyms: N-(4-aminophenyl)ethane-1-sulfonamide

Database IDs

• MDL Number: MFCD09048564
• PubChem SID: 164316310
• PubChem CID: 12999209

CALCULATED PROPERTIES

• Acid pKa: 12.191604
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.003290762
• LogD (pH = 7.4): 0.02606199
• Log P: 0.026456216
• Molar Refractivity: 52.314 cm^3
• Polarizability: 20.474928 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 0.253

Product Information

• Purity: 95%