N-(3-amino-4-methylphenyl)methanesulfonamide

• ChemBase ID: 308815
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: S(=O)(=O)(Nc1cc(c(cc1)C)N)C
• Canonical SMILES: Cc1ccc(cc1N)NS(=O)(=O)C
• InChI: InChI=1S/C8H12N2O2S/c1-6-3-4-7(5-8(6)9)10-13(2,11)12/h3-5,10H,9H2,1-2H3
• InChIKey: XTXFISCMHNBZDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-methylphenyl)methanesulfonamide
• IUPAC Traditional name: N-(3-amino-4-methylphenyl)methanesulfonamide
• Synonyms: N-(3-amino-4-methylphenyl)methanesulfonamide

Database IDs

• CAS Number: 84814-55-1
• MDL Number: MFCD00089153

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.016782168
• LogD (pH = 7.4): 0.030443253
• Log P: 0.030880434
• Molar Refractivity: 52.4828 cm^3
• Polarizability: 20.400995 Å^3
• Polar Surface Area: 72.19 Å^2