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

• ChemBase ID: 196426
• Molecular Formular: C24H27NO6S
• Molecular Mass: 457.53928
• Monoisotopic Mass: 457.15590859
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1c(c2c(c(cc(=O)o2)C)cc1)C)CC(C)C)c1ccc(cc1)C
• Canonical SMILES: CC(C[C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2C)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C24H27NO6S/c1-14(2)12-20(25-32(28,29)18-8-6-15(3)7-9-18)24(27)30-21-11-10-19-16(4)13-22(26)31-23(19)17(21)5/h6-11,13-14,20,25H,12H2,1-5H3/t20-/m0/s1
• InChIKey: NMRYRZLNGBYACO-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252336
• PubChem CID: 1800843

CALCULATED PROPERTIES

• Acid pKa: 10.361514
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.0440087
• LogD (pH = 7.4): 5.043594
• Log P: 5.044014
• Molar Refractivity: 121.7664 cm^3
• Polarizability: 47.752254 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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