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

• ChemBase ID: 195920
• Molecular Formular: C24H27NO6S
• Molecular Mass: 457.53928
• Monoisotopic Mass: 457.15590859
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2oc(=O)cc(c2cc1)CC)CC(C)C)c1ccc(cc1)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OC(=O)[C@H](NS(=O)(=O)c1ccc(cc1)C)CC(C)C
• InChI: InChI=1S/C24H27NO6S/c1-5-17-13-23(26)31-22-14-18(8-11-20(17)22)30-24(27)21(12-15(2)3)25-32(28,29)19-9-6-16(4)7-10-19/h6-11,13-15,21,25H,5,12H2,1-4H3/t21-/m1/s1
• InChIKey: VWGCGYGKHYXZEO-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251830
• PubChem CID: 1799655

CALCULATED PROPERTIES

• Acid pKa: 10.361514
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.975156
• LogD (pH = 7.4): 4.974741
• Log P: 4.9751616
• Molar Refractivity: 121.3262 cm^3
• Polarizability: 47.825363 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds