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

• ChemBase ID: 197688
• Molecular Formular: C22H22ClNO6S
• Molecular Mass: 463.93118
• Monoisotopic Mass: 463.08563611
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1cc2c(c(cc(=O)o2)CCC)cc1Cl)C)c1ccc(cc1)C
• Canonical SMILES: CCCc1cc(=O)oc2c1cc(Cl)c(c2)OC(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C22H22ClNO6S/c1-4-5-15-10-21(25)29-19-12-20(18(23)11-17(15)19)30-22(26)14(3)24-31(27,28)16-8-6-13(2)7-9-16/h6-12,14,24H,4-5H2,1-3H3/t14-/m0/s1
• InChIKey: HWCJYKLABISNJS-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253598
• PubChem CID: 1751689

CALCULATED PROPERTIES

• Acid pKa: 10.362447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.769659
• LogD (pH = 7.4): 4.769245
• Log P: 4.7696643
• Molar Refractivity: 117.0584 cm^3
• Polarizability: 46.08233 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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