4-amino-N-(3,4-dimethoxyphenyl)benzene-1-sulfonamide

• ChemBase ID: 260881
• Molecular Formular: C14H16N2O4S
• Molecular Mass: 308.35284
• Monoisotopic Mass: 308.083078
• SMILES: S(=O)(=O)(Nc1cc(c(cc1)OC)OC)c1ccc(N)cc1
• Canonical SMILES: COc1cc(ccc1OC)NS(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C14H16N2O4S/c1-19-13-8-5-11(9-14(13)20-2)16-21(17,18)12-6-3-10(15)4-7-12/h3-9,16H,15H2,1-2H3
• InChIKey: ZHGWWAAMLZNOMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(3,4-dimethoxyphenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(3,4-dimethoxyphenyl)benzenesulfonamide
• Synonyms: 4-amino-N-(3,4-dimethoxyphenyl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD12912771
• PubChem SID: 164316791
• PubChem CID: 28519438

CALCULATED PROPERTIES

• Acid pKa: 8.497899
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3160691
• LogD (pH = 7.4): 1.2872249
• Log P: 1.3166426
• Molar Refractivity: 80.517 cm^3
• Polarizability: 31.393715 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 1.323

Product Information

• Purity: 95%