3-{[4-(4-ethoxybenzenesulfonamido)phenyl]formamido}propanoic acid

• ChemBase ID: 242480
• Molecular Formular: C18H20N2O6S
• Molecular Mass: 392.4262
• Monoisotopic Mass: 392.10420737
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(=O)NCCC(=O)O
• InChI: InChI=1S/C18H20N2O6S/c1-2-26-15-7-9-16(10-8-15)27(24,25)20-14-5-3-13(4-6-14)18(23)19-12-11-17(21)22/h3-10,20H,2,11-12H2,1H3,(H,19,23)(H,21,22)
• InChIKey: MUEAZTNLRXDROO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(4-ethoxybenzenesulfonamido)phenyl]formamido}propanoic acid
• IUPAC Traditional name: 3-{[4-(4-ethoxybenzenesulfonamido)phenyl]formamido}propanoic acid
• Synonyms: 3-[(4-{[(4-ethoxyphenyl)sulfonyl]amino}benzoyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD06370580
• PubChem SID: 164298390
• PubChem CID: 2454247

CALCULATED PROPERTIES

• Acid pKa: 3.8882852
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.16924244
• LogD (pH = 7.4): -1.880838
• Log P: 1.4493603
• Molar Refractivity: 98.8611 cm^3
• Polarizability: 38.51049 Å^3
• Polar Surface Area: 121.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 180°C
• Hydrophobicity(logP): 2.071

Product Information

• Purity: 95%