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

• ChemBase ID: 254703
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: S(=O)(=O)(Nc1c(cc(N)cc1)C)C
• Canonical SMILES: Nc1ccc(c(c1)C)NS(=O)(=O)C
• InChI: InChI=1S/C8H12N2O2S/c1-6-5-7(9)3-4-8(6)10-13(2,11)12/h3-5,10H,9H2,1-2H3
• InChIKey: ZCNPUXVZTIPREX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 57165-01-2
• MDL Number: MFCD00223254
• PubChem SID: 164310613
• PubChem CID: 2305537

CALCULATED PROPERTIES

• Acid pKa: 12.293537
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.015818762
• LogD (pH = 7.4): 0.030254344
• Log P: 0.030880434
• Molar Refractivity: 52.4828 cm^3
• Polarizability: 20.400673 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): -0.337

Product Information

• Purity: 95%