N-(4-ethoxybenzenesulfonyl)benzamide

• ChemBase ID: 251303
• Molecular Formular: C15H15NO4S
• Molecular Mass: 305.3489
• Monoisotopic Mass: 305.07217897
• SMILES: S(=O)(=O)(NC(=O)c1ccccc1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)S(=O)(=O)NC(=O)c1ccccc1
• InChI: InChI=1S/C15H15NO4S/c1-2-20-13-8-10-14(11-9-13)21(18,19)16-15(17)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,16,17)
• InChIKey: JZUWMRHTBHLOON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-ethoxybenzenesulfonyl)benzamide
• IUPAC Traditional name: N-(4-ethoxybenzenesulfonyl)benzamide
• Synonyms: N-[(4-ethoxybenzene)sulfonyl]benzamide

Database IDs

• MDL Number: MFCD05718508
• PubChem SID: 164307213
• PubChem CID: 972596

CALCULATED PROPERTIES

• Acid pKa: 4.3022423
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8435954
• LogD (pH = 7.4): 1.680935
• Log P: 2.621196
• Molar Refractivity: 79.6641 cm^3
• Polarizability: 31.267712 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 3.463

Product Information

• Purity: 95%