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

• ChemBase ID: 196287
• Molecular Formular: C24H27NO6S
• Molecular Mass: 457.53928
• Monoisotopic Mass: 457.15590859
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1c(c2c(c(cc(=O)o2)CCCC)cc1)C)C)c1ccc(cc1)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OC(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C24H27NO6S/c1-5-6-7-18-14-22(26)31-23-16(3)21(13-12-20(18)23)30-24(27)17(4)25-32(28,29)19-10-8-15(2)9-11-19/h8-14,17,25H,5-7H2,1-4H3/t17-/m0/s1
• InChIKey: XPSWTAMVCRPOAY-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252197
• PubChem CID: 1800511

CALCULATED PROPERTIES

• Acid pKa: 10.362447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.123605
• LogD (pH = 7.4): 5.1231904
• Log P: 5.12361
• Molar Refractivity: 121.8958 cm^3
• Polarizability: 47.7521 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