4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate

• ChemBase ID: 196065
• Molecular Formular: C25H29NO6S
• Molecular Mass: 471.56586
• Monoisotopic Mass: 471.17155865
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c(c2c(c(cc(=O)o2)CC)cc1)C)CC(C)C)c1ccc(cc1)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC(=O)[C@H](NS(=O)(=O)c1ccc(cc1)C)CC(C)C
• InChI: InChI=1S/C25H29NO6S/c1-6-18-14-23(27)32-24-17(5)22(12-11-20(18)24)31-25(28)21(13-15(2)3)26-33(29,30)19-9-7-16(4)8-10-19/h7-12,14-15,21,26H,6,13H2,1-5H3/t21-/m1/s1
• InChIKey: SJLDTZFEEPBZGW-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate
• IUPAC Traditional name: 4-ethyl-8-methyl-2-oxochromen-7-yl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate

Database IDs

• PubChem SID: 164251975
• PubChem CID: 1799989

CALCULATED PROPERTIES

• Acid pKa: 10.361514
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.4885774
• LogD (pH = 7.4): 5.4881625
• Log P: 5.4885826
• Molar Refractivity: 126.3674 cm^3
• Polarizability: 49.58895 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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