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

• ChemBase ID: 254548
• Molecular Formular: C8H12N2O3S
• Molecular Mass: 216.25748
• Monoisotopic Mass: 216.05686325
• SMILES: S(=O)(=O)(Nc1cc(N)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1NS(=O)(=O)C)N
• InChI: InChI=1S/C8H12N2O3S/c1-13-8-4-3-6(9)5-7(8)10-14(2,11)12/h3-5,10H,9H2,1-2H3
• InChIKey: ZFBWWGLKRMKNGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methoxyphenyl)methanesulfonamide
• IUPAC Traditional name: N-(5-amino-2-methoxyphenyl)methanesulfonamide
• Synonyms: N-(5-amino-2-methoxyphenyl)methanesulfonamide

Database IDs

• CAS Number: 123343-92-0
• MDL Number: MFCD09045046
• PubChem SID: 164310458
• PubChem CID: 10775094

CALCULATED PROPERTIES

• Acid pKa: 8.036279
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.74202764
• LogD (pH = 7.4): -0.7209381
• Log P: -0.64021224
• Molar Refractivity: 53.9048 cm^3
• Polarizability: 21.190989 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): -0.151

Product Information

• Purity: 95%