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

• ChemBase ID: 229888
• Molecular Formular: C14H16N2O4S
• Molecular Mass: 308.35284
• Monoisotopic Mass: 308.083078
• SMILES: S(=O)(=O)(Nc1c(OC)cccc1)c1cc(c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1N)S(=O)(=O)Nc1ccccc1OC
• InChI: InChI=1S/C14H16N2O4S/c1-19-13-8-7-10(9-11(13)15)21(17,18)16-12-5-3-4-6-14(12)20-2/h3-9,16H,15H2,1-2H3
• InChIKey: KGULTNWNSDZZGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-methoxy-N-(2-methoxyphenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-methoxy-N-(2-methoxyphenyl)benzenesulfonamide
• Synonyms: 3-Amino-4-methoxy-N-(2-methoxy-phenyl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD03152727
• PubChem SID: 164285798
• PubChem CID: 3819090

CALCULATED PROPERTIES

• Acid pKa: 7.232372
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3092649
• LogD (pH = 7.4): 0.99111015
• Log P: 1.3166426
• Molar Refractivity: 80.517 cm^3
• Polarizability: 31.395742 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.017

Product Information

• Purity: 95%