4-butyl-8-methyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)butanoate

• ChemBase ID: 195521
• Molecular Formular: C25H29NO6S
• Molecular Mass: 471.56586
• Monoisotopic Mass: 471.17155865
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c(c2c(c(cc(=O)o2)CCCC)cc1)C)CC)c1ccc(cc1)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OC(=O)[C@H](NS(=O)(=O)c1ccc(cc1)C)CC
• InChI: InChI=1S/C25H29NO6S/c1-5-7-8-18-15-23(27)32-24-17(4)22(14-13-20(18)24)31-25(28)21(6-2)26-33(29,30)19-11-9-16(3)10-12-19/h9-15,21,26H,5-8H2,1-4H3/t21-/m1/s1
• InChIKey: GIPNWMZQIBXIOP-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-8-methyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)butanoate
• IUPAC Traditional name: 4-butyl-8-methyl-2-oxochromen-7-yl 2-(4-methylbenzenesulfonamido)butanoate

Database IDs

• PubChem SID: 164251431
• PubChem CID: 3788888

CALCULATED PROPERTIES

• Acid pKa: 10.36158
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.646127
• LogD (pH = 7.4): 5.6457124
• Log P: 5.6461325
• Molar Refractivity: 126.4198 cm^3
• Polarizability: 49.58894 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds