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

• ChemBase ID: 196681
• 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)CCCC)cc1Cl)C)c1ccc(cc1)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc(Cl)c(c2)OC(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C23H24ClNO6S/c1-4-5-6-16-11-22(26)30-20-13-21(19(24)12-18(16)20)31-23(27)15(3)25-32(28,29)17-9-7-14(2)8-10-17/h7-13,15,25H,4-6H2,1-3H3/t15-/m0/s1
• InChIKey: PAIXPOSSYWYDRA-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252591
• PubChem CID: 1749390

CALCULATED PROPERTIES

• Acid pKa: 10.362447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.2142277
• LogD (pH = 7.4): 5.213814
• Log P: 5.2142334
• Molar Refractivity: 121.6594 cm^3
• Polarizability: 47.91429 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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