6-chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate

• ChemBase ID: 197112
• Molecular Formular: C24H26ClNO6S
• Molecular Mass: 491.98434
• Monoisotopic Mass: 491.11693624
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1cc2c(c(c(c(=O)o2)C)C)cc1Cl)CC(C)C)c1ccc(cc1)C
• Canonical SMILES: CC(C[C@@H](C(=O)Oc1cc2oc(=O)c(c(c2cc1Cl)C)C)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C24H26ClNO6S/c1-13(2)10-20(26-33(29,30)17-8-6-14(3)7-9-17)24(28)32-22-12-21-18(11-19(22)25)15(4)16(5)23(27)31-21/h6-9,11-13,20,26H,10H2,1-5H3/t20-/m0/s1
• InChIKey: KCIBVLCOIGWIGF-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate
• IUPAC Traditional name: 6-chloro-3,4-dimethyl-2-oxochromen-7-yl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate

Database IDs

• PubChem SID: 164253022
• PubChem CID: 1750407

CALCULATED PROPERTIES

• Acid pKa: 10.361514
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.5301824
• LogD (pH = 7.4): 5.5297675
• Log P: 5.5301876
• Molar Refractivity: 125.8871 cm^3
• Polarizability: 49.747097 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