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

• ChemBase ID: 232645
• Molecular Formular: C15H18N2O3S
• Molecular Mass: 306.38002
• Monoisotopic Mass: 306.10381345
• SMILES: S(=O)(=O)(c1cc(c(cc1)C)N)Nc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)N)C
• InChI: InChI=1S/C15H18N2O3S/c1-3-20-13-7-5-12(6-8-13)17-21(18,19)14-9-4-11(2)15(16)10-14/h4-10,17H,3,16H2,1-2H3
• InChIKey: OWRRRUJNGAHPLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(4-ethoxyphenyl)-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-(4-ethoxyphenyl)-4-methylbenzenesulfonamide
• Synonyms: 3-amino-N-(4-ethoxyphenyl)-4-methylbenzenesulfonamide

Database IDs

• MDL Number: MFCD03978340
• PubChem SID: 164288555
• PubChem CID: 3847494

CALCULATED PROPERTIES

• Acid pKa: 8.201644
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.343568
• LogD (pH = 7.4): 2.2886236
• Log P: 2.3445432
• Molar Refractivity: 83.8436 cm^3
• Polarizability: 32.455757 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 2.719

Product Information

• Purity: 95%