6-chloro-4-ethyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)propanoate

• ChemBase ID: 195738
• Molecular Formular: C21H20ClNO6S
• Molecular Mass: 449.9046
• Monoisotopic Mass: 449.06998605
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1cc2c(c(cc(=O)o2)CC)cc1Cl)C)c1ccc(cc1)C
• Canonical SMILES: CCc1cc(=O)oc2c1cc(Cl)c(c2)OC(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C21H20ClNO6S/c1-4-14-9-20(24)28-18-11-19(17(22)10-16(14)18)29-21(25)13(3)23-30(26,27)15-7-5-12(2)6-8-15/h5-11,13,23H,4H2,1-3H3/t13-/m0/s1
• InChIKey: ZSYZYOUXIURLRZ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-ethyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)propanoate
• IUPAC Traditional name: 6-chloro-4-ethyl-2-oxochromen-7-yl 2-(4-methylbenzenesulfonamido)propanoate

Database IDs

• PubChem SID: 164251648
• PubChem CID: 1799258

CALCULATED PROPERTIES

• Acid pKa: 10.362447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3250904
• LogD (pH = 7.4): 4.3246765
• Log P: 4.3250957
• Molar Refractivity: 112.4574 cm^3
• Polarizability: 44.251408 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