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

• ChemBase ID: 196369
• 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)[C@H](CC)C)c1ccc(cc1)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)Oc1cc2oc(=O)c(c(c2cc1Cl)C)C)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C24H26ClNO6S/c1-6-14(3)22(26-33(29,30)17-9-7-13(2)8-10-17)24(28)32-21-12-20-18(11-19(21)25)15(4)16(5)23(27)31-20/h7-12,14,22,26H,6H2,1-5H3/t14-,22-/m0/s1
• InChIKey: PWGLQYQUQXHSQR-FPTDNZKUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252279
• PubChem CID: 1800707

CALCULATED PROPERTIES

• Acid pKa: 10.360676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.608136
• LogD (pH = 7.4): 5.6077204
• Log P: 5.6081414
• Molar Refractivity: 125.8101 cm^3
• Polarizability: 49.747093 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