N-(4-amino-3-methoxyphenyl)methanesulfonamide

• ChemBase ID: 180422
• Molecular Formular: C8H12N2O3S
• Molecular Mass: 216.25748
• Monoisotopic Mass: 216.05686325
• SMILES: CS(=O)(=O)Nc1cc(c(cc1)N)OC
• Canonical SMILES: COc1cc(ccc1N)NS(=O)(=O)C
• InChI: InChI=1S/C8H12N2O3S/c1-13-8-5-6(3-4-7(8)9)10-14(2,11)12/h3-5,10H,9H2,1-2H3
• InChIKey: JBEUZJVHYAAMNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-3-methoxyphenyl)methanesulfonamide
• IUPAC Traditional name: N-(4-amino-3-methoxyphenyl)methanesulfonamide
• Synonyms: N-(4-Amino-3methoxyphenyl)methanesulfonamide; N-(4-amino-3-methoxyphenyl)methanesulfonamide

Database IDs

• CAS Number: 57165-06-7
• MDL Number: MFCD00068574
• PubChem SID: 164236332
• PubChem CID: 290500

CALCULATED PROPERTIES

• Acid pKa: 11.309529
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.666677
• LogD (pH = 7.4): -0.6406055
• Log P: -0.64021224
• Molar Refractivity: 53.9048 cm^3
• Polarizability: 21.190577 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.029

Product Information

• Purity: 95%