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

• ChemBase ID: 229620
• Molecular Formular: C14H16N2O4S
• Molecular Mass: 308.35284
• Monoisotopic Mass: 308.083078
• SMILES: S(=O)(=O)(c1cc(c(cc1)OC)N)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)N)OC
• InChI: InChI=1S/C14H16N2O4S/c1-19-11-5-3-10(4-6-11)16-21(17,18)12-7-8-14(20-2)13(15)9-12/h3-9,16H,15H2,1-2H3
• InChIKey: GYJZDFKDABGXIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03147333
• PubChem SID: 164285530
• PubChem CID: 3837978

CALCULATED PROPERTIES

• Acid pKa: 8.287181
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3157222
• LogD (pH = 7.4): 1.2700647
• Log P: 1.3166426
• Molar Refractivity: 80.517 cm^3
• Polarizability: 31.393576 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%