N-(5-amino-2-methylphenyl)methanesulfonamide

• ChemBase ID: 78743
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: S(=O)(=O)(Nc1cc(ccc1C)N)C
• Canonical SMILES: Cc1ccc(cc1NS(=O)(=O)C)N
• InChI: InChI=1S/C8H12N2O2S/c1-6-3-4-7(9)5-8(6)10-13(2,11)12/h3-5,10H,9H2,1-2H3
• InChIKey: GQZVKPMCUDEXBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methylphenyl)methanesulfonamide
• IUPAC Traditional name: N-(5-amino-2-methylphenyl)methanesulfonamide
• Synonyms: N-(5-amino-2-methylphenyl)methanesulphonamide; N-(5-amino-2-methylphenyl)methanesulfonamide

Database IDs

• CAS Number: 56288-93-8
• MDL Number: MFCD00114282
• PubChem SID: 162043506
• PubChem CID: 2774210

CALCULATED PROPERTIES

• Acid pKa: 10.351105
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.024994873
• LogD (pH = 7.4): 0.029695524
• Log P: 0.030880434
• Molar Refractivity: 52.4828 cm^3
• Polarizability: 20.401125 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): -0.337

Product Information

• Purity: 95%; 97%