N-(2-amino-4-methylphenyl)methanesulfonamide

• ChemBase ID: 279524
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: S(=O)(=O)(Nc1c(cc(cc1)C)N)C
• Canonical SMILES: Cc1ccc(c(c1)N)NS(=O)(=O)C
• InChI: InChI=1S/C8H12N2O2S/c1-6-3-4-8(7(9)5-6)10-13(2,11)12/h3-5,10H,9H2,1-2H3
• InChIKey: PRHIXKWGACEUIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-amino-4-methylphenyl)methanesulfonamide
• IUPAC Traditional name: N-(2-amino-4-methylphenyl)methanesulfonamide
• Synonyms: N-(2-amino-4-methylphenyl)methanesulfonamide

Database IDs

• MDL Number: MFCD11621687
• PubChem SID: 164335434
• PubChem CID: 28691222

CALCULATED PROPERTIES

• Acid pKa: 10.959912
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.021895757
• LogD (pH = 7.4): 0.030601138
• Log P: 0.030880434
• Molar Refractivity: 52.4828 cm^3
• Polarizability: 20.40138 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 0.223

Product Information

• Purity: 95%