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

• ChemBase ID: 198352
• 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)CC(C)C)c1ccc(cc1)C
• Canonical SMILES: CC(C[C@@H](C(=O)Oc1cc2oc(=O)cc(c2cc1Cl)C)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C23H24ClNO6S/c1-13(2)9-19(25-32(28,29)16-7-5-14(3)6-8-16)23(27)31-21-12-20-17(11-18(21)24)15(4)10-22(26)30-20/h5-8,10-13,19,25H,9H2,1-4H3/t19-/m0/s1
• InChIKey: GLISXEVAJKDEOP-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254262
• PubChem CID: 1802164

CALCULATED PROPERTIES

• Acid pKa: 10.361514
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.134632
• LogD (pH = 7.4): 5.1342173
• Log P: 5.1346374
• Molar Refractivity: 121.53 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