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

• ChemBase ID: 196192
• Molecular Formular: C24H26ClNO6S
• Molecular Mass: 491.98434
• Monoisotopic Mass: 491.11693624
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1cc2c(c(cc(=O)o2)CC)cc1Cl)CC(C)C)c1ccc(cc1)C
• Canonical SMILES: CCc1cc(=O)oc2c1cc(Cl)c(c2)OC(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)CC(C)C
• InChI: InChI=1S/C24H26ClNO6S/c1-5-16-11-23(27)31-21-13-22(19(25)12-18(16)21)32-24(28)20(10-14(2)3)26-33(29,30)17-8-6-15(4)7-9-17/h6-9,11-14,20,26H,5,10H2,1-4H3/t20-/m0/s1
• InChIKey: KAGXEARZDOGGRF-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252102
• PubChem CID: 1800291

CALCULATED PROPERTIES

• Acid pKa: 10.361514
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.5792007
• LogD (pH = 7.4): 5.578786
• Log P: 5.579206
• Molar Refractivity: 126.131 cm^3
• Polarizability: 49.7472 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