6-chloro-4-methyl-2-oxo-2H-chromen-7-yl 3-methyl-2-(4-methylbenzenesulfonamido)pentanoate

• ChemBase ID: 197802
• Molecular Formular: C23H24ClNO6S
• Molecular Mass: 477.95776
• Monoisotopic Mass: 477.10128617
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1cc2c(c(cc(=O)o2)C)cc1Cl)[C@H](CC)C)c1ccc(cc1)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)Oc1cc2oc(=O)cc(c2cc1Cl)C)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C23H24ClNO6S/c1-5-14(3)22(25-32(28,29)16-8-6-13(2)7-9-16)23(27)31-20-12-19-17(11-18(20)24)15(4)10-21(26)30-19/h6-12,14,22,25H,5H2,1-4H3/t14-,22-/m0/s1
• InChIKey: PQOKSRYDVIMMFX-FPTDNZKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-methyl-2-oxo-2H-chromen-7-yl 3-methyl-2-(4-methylbenzenesulfonamido)pentanoate
• IUPAC Traditional name: 6-chloro-4-methyl-2-oxochromen-7-yl 3-methyl-2-(4-methylbenzenesulfonamido)pentanoate

Database IDs

• PubChem SID: 164253712
• PubChem CID: 25426966

CALCULATED PROPERTIES

• Acid pKa: 10.360676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.212586
• LogD (pH = 7.4): 5.21217
• Log P: 5.212591
• Molar Refractivity: 121.453 cm^3
• Polarizability: 47.914433 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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