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

• ChemBase ID: 197876
• 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)[C@H](CC)C)c1ccc(cc1)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)Oc1cc2oc(=O)cc(c2cc1Cl)CC)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C24H26ClNO6S/c1-5-15(4)23(26-33(29,30)17-9-7-14(3)8-10-17)24(28)32-21-13-20-18(12-19(21)25)16(6-2)11-22(27)31-20/h7-13,15,23,26H,5-6H2,1-4H3/t15-,23-/m0/s1
• InChIKey: IXHZMFPKSHVAIO-WNSKOXEYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253786
• PubChem CID: 1801814

CALCULATED PROPERTIES

• Acid pKa: 10.360676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.6571546
• LogD (pH = 7.4): 5.6567388
• Log P: 5.65716
• Molar Refractivity: 126.054 cm^3
• Polarizability: 49.747196 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