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

• ChemBase ID: 195409
• Molecular Formular: C26H30ClNO6S
• Molecular Mass: 520.0375
• Monoisotopic Mass: 519.14823637
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1cc2c(c(cc(=O)o2)CCCC)cc1Cl)[C@@H](CC)C)c1ccc(cc1)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc(Cl)c(c2)OC(=O)[C@H]([C@@H](CC)C)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C26H30ClNO6S/c1-5-7-8-18-13-24(29)33-22-15-23(21(27)14-20(18)22)34-26(30)25(17(4)6-2)28-35(31,32)19-11-9-16(3)10-12-19/h9-15,17,25,28H,5-8H2,1-4H3/t17-,25+/m1/s1
• InChIKey: YLWRURQXKZLSJH-NSYGIPOTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251319
• PubChem CID: 1748903

CALCULATED PROPERTIES

• Acid pKa: 10.360676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.546292
• LogD (pH = 7.4): 6.545876
• Log P: 6.546297
• Molar Refractivity: 135.256 cm^3
• Polarizability: 53.415462 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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