4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl (2S)-2-(4-chlorobenzenesulfonamido)-3-methylbutanoate

• ChemBase ID: 207384
• Molecular Formular: C23H24ClNO6S
• Molecular Mass: 477.95776
• Monoisotopic Mass: 477.10128617
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1c(c2c(c(cc(=O)o2)CC)cc1)C)C(C)C)c1ccc(cc1)Cl
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC(=O)[C@H](C(C)C)NS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H24ClNO6S/c1-5-15-12-20(26)31-22-14(4)19(11-10-18(15)22)30-23(27)21(13(2)3)25-32(28,29)17-8-6-16(24)7-9-17/h6-13,21,25H,5H2,1-4H3/t21-/m0/s1
• InChIKey: VRSHCJKGPJWCRC-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl (2S)-2-(4-chlorobenzenesulfonamido)-3-methylbutanoate
• IUPAC Traditional name: 4-ethyl-8-methyl-2-oxochromen-7-yl (2S)-2-(4-chlorobenzenesulfonamido)-3-methylbutanoate

Database IDs

• PubChem SID: 164263294
• PubChem CID: 1779591

CALCULATED PROPERTIES

• Acid pKa: 9.588938
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.2125597
• LogD (pH = 7.4): 5.2101097
• Log P: 5.212591
• Molar Refractivity: 121.453 cm^3
• Polarizability: 47.902264 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds