4-amino-N-(3,5-dimethoxyphenyl)-2-methoxybenzene-1-sulfonamide

• ChemBase ID: 260885
• Molecular Formular: C15H18N2O5S
• Molecular Mass: 338.37882
• Monoisotopic Mass: 338.09364269
• SMILES: S(=O)(=O)(c1c(cc(cc1)N)OC)Nc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(N)ccc1S(=O)(=O)Nc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C15H18N2O5S/c1-20-12-7-11(8-13(9-12)21-2)17-23(18,19)15-5-4-10(16)6-14(15)22-3/h4-9,17H,16H2,1-3H3
• InChIKey: SQYZRTXBXGRTBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(3,5-dimethoxyphenyl)-2-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(3,5-dimethoxyphenyl)-2-methoxybenzenesulfonamide
• Synonyms: 4-amino-N-(3,5-dimethoxyphenyl)-2-methoxybenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD12912773
• PubChem SID: 164316795
• PubChem CID: 45791649

CALCULATED PROPERTIES

• Acid pKa: 7.2824655
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1525811
• LogD (pH = 7.4): 0.85571104
• Log P: 1.1589713
• Molar Refractivity: 86.9802 cm^3
• Polarizability: 33.937737 Å^3
• Polar Surface Area: 99.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 1.341

Product Information

• Purity: 95%