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

• ChemBase ID: 197210
• Molecular Formular: C22H23NO6S
• Molecular Mass: 429.48612
• Monoisotopic Mass: 429.12460846
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c(c2c(c(cc(=O)o2)CC)cc1)C)C)c1ccc(cc1)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC(=O)[C@H](NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C22H23NO6S/c1-5-16-12-20(24)29-21-14(3)19(11-10-18(16)21)28-22(25)15(4)23-30(26,27)17-8-6-13(2)7-9-17/h6-12,15,23H,5H2,1-4H3/t15-/m1/s1
• InChIKey: KGZZIKLTAWVYOC-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253120
• PubChem CID: 1750635

CALCULATED PROPERTIES

• Acid pKa: 10.362447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2344675
• LogD (pH = 7.4): 4.234053
• Log P: 4.2344728
• Molar Refractivity: 112.6938 cm^3
• Polarizability: 44.080593 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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