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

• ChemBase ID: 195892
• Molecular Formular: C30H30ClNO6S
• Molecular Mass: 568.0803
• Monoisotopic Mass: 567.14823637
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1cc2c(c(c(c(=O)o2)Cc2ccccc2)C)cc1Cl)[C@H](CC)C)c1ccc(cc1)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)Oc1cc2oc(=O)c(c(c2cc1Cl)C)Cc1ccccc1)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C30H30ClNO6S/c1-5-19(3)28(32-39(35,36)22-13-11-18(2)12-14-22)30(34)38-27-17-26-23(16-25(27)31)20(4)24(29(33)37-26)15-21-9-7-6-8-10-21/h6-14,16-17,19,28,32H,5,15H2,1-4H3/t19-,28-/m0/s1
• InChIKey: NIPJHWKVKMUSSO-VKGTZQKMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251802
• PubChem CID: 1799595

CALCULATED PROPERTIES

• Acid pKa: 10.360676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 7.1865087
• LogD (pH = 7.4): 7.1860933
• Log P: 7.1865144
• Molar Refractivity: 150.5061 cm^3
• Polarizability: 59.30076 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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