4-ethyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)-2-phenylacetate

• ChemBase ID: 196049
• Molecular Formular: C26H23NO6S
• Molecular Mass: 477.52892
• Monoisotopic Mass: 477.12460846
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2oc(=O)cc(c2cc1)CC)c1ccccc1)c1ccc(cc1)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OC(=O)[C@@H](c1ccccc1)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C26H23NO6S/c1-3-18-15-24(28)33-23-16-20(11-14-22(18)23)32-26(29)25(19-7-5-4-6-8-19)27-34(30,31)21-12-9-17(2)10-13-21/h4-16,25,27H,3H2,1-2H3/t25-/m1/s1
• InChIKey: IQSHWVGUUKKJAR-RUZDIDTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)-2-phenylacetate
• IUPAC Traditional name: 4-ethyl-2-oxochromen-7-yl 2-(4-methylbenzenesulfonamido)-2-phenylacetate

Database IDs

• PubChem SID: 164251959
• PubChem CID: 5235302

CALCULATED PROPERTIES

• Acid pKa: 10.346569
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.088711
• LogD (pH = 7.4): 5.0882816
• Log P: 5.0887165
• Molar Refractivity: 127.5166 cm^3
• Polarizability: 50.03769 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds