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

• ChemBase ID: 195937
• Molecular Formular: C24H27NO6S
• Molecular Mass: 457.53928
• Monoisotopic Mass: 457.15590859
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2oc(=O)cc(c2cc1)CCCC)CC)c1ccc(cc1)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OC(=O)[C@H](NS(=O)(=O)c1ccc(cc1)C)CC
• InChI: InChI=1S/C24H27NO6S/c1-4-6-7-17-14-23(26)31-22-15-18(10-13-20(17)22)30-24(27)21(5-2)25-32(28,29)19-11-8-16(3)9-12-19/h8-15,21,25H,4-7H2,1-3H3/t21-/m1/s1
• InChIKey: LWTSYQDMGRFFTA-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251847
• PubChem CID: 4342769

CALCULATED PROPERTIES

• Acid pKa: 10.36158
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.1327057
• LogD (pH = 7.4): 5.132291
• Log P: 5.132711
• Molar Refractivity: 121.3786 cm^3
• Polarizability: 47.82535 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