5-amino-N-(4-ethoxyphenyl)-2-methoxybenzene-1-sulfonamide

• ChemBase ID: 229667
• Molecular Formular: C15H18N2O4S
• Molecular Mass: 322.37942
• Monoisotopic Mass: 322.09872807
• SMILES: S(=O)(=O)(c1cc(N)ccc1OC)Nc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)NS(=O)(=O)c1cc(N)ccc1OC
• InChI: InChI=1S/C15H18N2O4S/c1-3-21-13-7-5-12(6-8-13)17-22(18,19)15-10-11(16)4-9-14(15)20-2/h4-10,17H,3,16H2,1-2H3
• InChIKey: AAOCXTAQSXUNCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-(4-ethoxyphenyl)-2-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-N-(4-ethoxyphenyl)-2-methoxybenzenesulfonamide
• Synonyms: 5-Amino-N-(4-ethoxy-phenyl)-2-methoxy-benzenesulfonamide

Database IDs

• MDL Number: MFCD03970378
• PubChem SID: 164285577
• PubChem CID: 3388852

CALCULATED PROPERTIES

• Acid pKa: 7.185243
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6636304
• LogD (pH = 7.4): 1.3263241
• Log P: 1.6734506
• Molar Refractivity: 85.2656 cm^3
• Polarizability: 33.229153 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.886

Product Information

• Purity: 95%