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

• ChemBase ID: 197376
• Molecular Formular: C24H27NO6S
• Molecular Mass: 457.53928
• Monoisotopic Mass: 457.15590859
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2oc(=O)cc(c2cc1)CC)[C@H](CC)C)c1ccc(cc1)C
• Canonical SMILES: CC[C@@H]([C@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2CC)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C24H27NO6S/c1-5-16(4)23(25-32(28,29)19-10-7-15(3)8-11-19)24(27)30-18-9-12-20-17(6-2)13-22(26)31-21(20)14-18/h7-14,16,23,25H,5-6H2,1-4H3/t16-,23+/m0/s1
• InChIKey: BNJFGHNPNXXXKQ-QMHKHESXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253286
• PubChem CID: 1750987

CALCULATED PROPERTIES

• Acid pKa: 10.360676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.0531096
• LogD (pH = 7.4): 5.052694
• Log P: 5.053115
• Molar Refractivity: 121.2492 cm^3
• Polarizability: 47.82536 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