4-amino-N-(4-ethoxyphenyl)benzene-1-sulfonamide

• ChemBase ID: 21530
• Molecular Formular: C14H16N2O3S
• Molecular Mass: 292.35344
• Monoisotopic Mass: 292.08816338
• SMILES: S(=O)(=O)(Nc1ccc(cc1)OCC)c1ccc(N)cc1
• Canonical SMILES: CCOc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C14H16N2O3S/c1-2-19-13-7-5-12(6-8-13)16-20(17,18)14-9-3-11(15)4-10-14/h3-10,16H,2,15H2,1H3
• InChIKey: SBPXTHAKRLEODG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(4-ethoxyphenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(4-ethoxyphenyl)benzenesulfonamide
• Synonyms: 4-Amino-N-(4-ethoxy-phenyl)-benzenesulfonamide; 4-Amino-N-(4-ethoxyphenyl)benzenesulfonamide

Database IDs

• CAS Number: 19837-75-3
• MDL Number: MFCD02575821
• PubChem SID: 160984837
• PubChem CID: 788027

CALCULATED PROPERTIES

• Acid pKa: 8.688834
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8306488
• LogD (pH = 7.4): 1.8118806
• Log P: 1.8311218
• Molar Refractivity: 78.8024 cm^3
• Polarizability: 30.692604 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 2.27

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%