8-methyl-2-oxo-4-propyl-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)propanoate

• ChemBase ID: 198015
• Molecular Formular: C23H25NO6S
• Molecular Mass: 443.5127
• Monoisotopic Mass: 443.14025853
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c(c2c(c(cc(=O)o2)CCC)cc1)C)C)c1ccc(cc1)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OC(=O)[C@H](NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C23H25NO6S/c1-5-6-17-13-21(25)30-22-15(3)20(12-11-19(17)22)29-23(26)16(4)24-31(27,28)18-9-7-14(2)8-10-18/h7-13,16,24H,5-6H2,1-4H3/t16-/m1/s1
• InChIKey: TXLKNHMVSPHQNG-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-oxo-4-propyl-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)propanoate
• IUPAC Traditional name: 8-methyl-2-oxo-4-propylchromen-7-yl 2-(4-methylbenzenesulfonamido)propanoate

Database IDs

• PubChem SID: 164253925
• PubChem CID: 1752213

CALCULATED PROPERTIES

• Acid pKa: 10.362447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.679036
• LogD (pH = 7.4): 4.678622
• Log P: 4.6790414
• Molar Refractivity: 117.2948 cm^3
• Polarizability: 45.915955 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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