3-amino-N-(4-ethoxyphenyl)-4-methoxybenzene-1-sulfonamide

• ChemBase ID: 229618
• Molecular Formular: C15H18N2O4S
• Molecular Mass: 322.37942
• Monoisotopic Mass: 322.09872807
• SMILES: S(=O)(=O)(c1cc(c(cc1)OC)N)Nc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)N)OC
• InChI: InChI=1S/C15H18N2O4S/c1-3-21-12-6-4-11(5-7-12)17-22(18,19)13-8-9-15(20-2)14(16)10-13/h4-10,17H,3,16H2,1-2H3
• InChIKey: HPLLPTUQWXUKNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(4-ethoxyphenyl)-4-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-(4-ethoxyphenyl)-4-methoxybenzenesulfonamide
• Synonyms: 3-Amino-N-(4-ethoxy-phenyl)-4-methoxy-benzenesulfonamide

Database IDs

• MDL Number: MFCD03147331
• PubChem SID: 164285528
• PubChem CID: 3704448

CALCULATED PROPERTIES

• Acid pKa: 8.284129
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.672526
• LogD (pH = 7.4): 1.6265659
• Log P: 1.6734506
• Molar Refractivity: 85.2656 cm^3
• Polarizability: 33.228092 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 95°C
• Hydrophobicity(logP): 2.546

Product Information

• Purity: 95%