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

• ChemBase ID: 256061
• Molecular Formular: C8H12N2O3S
• Molecular Mass: 216.25748
• Monoisotopic Mass: 216.05686325
• SMILES: S(=O)(=O)(Nc1c(cc(cc1)N)OC)C
• Canonical SMILES: COc1cc(N)ccc1NS(=O)(=O)C
• InChI: InChI=1S/C8H12N2O3S/c1-13-8-5-6(9)3-4-7(8)10-14(2,11)12/h3-5,10H,9H2,1-2H3
• InChIKey: KZSJTNMFJVBKLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 57164-99-5
• MDL Number: MFCD09050959
• PubChem SID: 164311971
• PubChem CID: 12254686

CALCULATED PROPERTIES

• Acid pKa: 9.849304
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6525747
• LogD (pH = 7.4): -0.6417631
• Log P: -0.64021224
• Molar Refractivity: 53.9048 cm^3
• Polarizability: 21.190836 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.185

Product Information

• Purity: 95%