2-{[4-(4-methoxybenzenesulfonamido)phenyl]formamido}acetic acid

• ChemBase ID: 242130
• Molecular Formular: C16H16N2O6S
• Molecular Mass: 364.37304
• Monoisotopic Mass: 364.07290724
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)NCC(=O)O)cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(=O)NCC(=O)O
• InChI: InChI=1S/C16H16N2O6S/c1-24-13-6-8-14(9-7-13)25(22,23)18-12-4-2-11(3-5-12)16(21)17-10-15(19)20/h2-9,18H,10H2,1H3,(H,17,21)(H,19,20)
• InChIKey: LLFFYSDZEXJNBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(4-methoxybenzenesulfonamido)phenyl]formamido}acetic acid
• IUPAC Traditional name: {[4-(4-methoxybenzenesulfonamido)phenyl]formamido}acetic acid
• Synonyms: [(4-{[(4-methoxyphenyl)sulfonyl]amino}benzoyl)amino]acetic acid

Database IDs

• MDL Number: MFCD06369003
• PubChem SID: 164298040
• PubChem CID: 2447329

CALCULATED PROPERTIES

• Acid pKa: 3.1302364
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.4886483
• LogD (pH = 7.4): -2.7112477
• Log P: 0.8555395
• Molar Refractivity: 89.4131 cm^3
• Polarizability: 34.85666 Å^3
• Polar Surface Area: 121.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.474

Product Information

• Purity: 95%