5-amino-2-methoxy-N-(4-methoxyphenyl)benzene-1-sulfonamide

• ChemBase ID: 229668
• Molecular Formular: C14H16N2O4S
• Molecular Mass: 308.35284
• Monoisotopic Mass: 308.083078
• SMILES: S(=O)(=O)(c1cc(N)ccc1OC)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NS(=O)(=O)c1cc(N)ccc1OC
• InChI: InChI=1S/C14H16N2O4S/c1-19-12-6-4-11(5-7-12)16-21(17,18)14-9-10(15)3-8-13(14)20-2/h3-9,16H,15H2,1-2H3
• InChIKey: AMDPAIQVKSGCKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-methoxy-N-(4-methoxyphenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-2-methoxy-N-(4-methoxyphenyl)benzenesulfonamide
• Synonyms: 5-Amino-2-methoxy-N-(4-methoxy-phenyl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD02710938
• PubChem SID: 164285578
• PubChem CID: 3388853

CALCULATED PROPERTIES

• Acid pKa: 7.1874905
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3068607
• LogD (pH = 7.4): 0.9705576
• Log P: 1.3166426
• Molar Refractivity: 80.517 cm^3
• Polarizability: 31.394632 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 1.357

Product Information

• Purity: 95%