N-(4-aminophenyl)methanesulfonamide

• ChemBase ID: 70958
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: Nc1ccc(cc1)NS(=O)(=O)C
• Canonical SMILES: Nc1ccc(cc1)NS(=O)(=O)C
• InChI: InChI=1S/C7H10N2O2S/c1-12(10,11)9-7-4-2-6(8)3-5-7/h2-5,9H,8H2,1H3
• InChIKey: ZGZFEDUYJFEJAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)methanesulfonamide
• IUPAC Traditional name: N-(4-aminophenyl)methanesulfonamide
• Synonyms: 4-(Methylsulfonamido)aniline; N-(4-aminophenyl)methanesulfonamide

Database IDs

• CAS Number: 53250-82-1
• MDL Number: MFCD00463916
• PubChem SID: 162036666
• PubChem CID: 3732577

CALCULATED PROPERTIES

• Acid pKa: 11.915507
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5103071
• LogD (pH = 7.4): -0.4829144
• Log P: -0.48254097
• Molar Refractivity: 47.4416 cm^3
• Polarizability: 18.642462 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): -0.276

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%