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

• ChemBase ID: 197205
• Molecular Formular: C25H29NO6S
• Molecular Mass: 471.56586
• Monoisotopic Mass: 471.17155865
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2oc(=O)cc(c2cc1)CCC)[C@H](CC)C)c1ccc(cc1)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OC(=O)[C@@H]([C@H](CC)C)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C25H29NO6S/c1-5-7-18-14-23(27)32-22-15-19(10-13-21(18)22)31-25(28)24(17(4)6-2)26-33(29,30)20-11-8-16(3)9-12-20/h8-15,17,24,26H,5-7H2,1-4H3/t17-,24+/m0/s1
• InChIKey: WPAANRZIOHWEDO-BXKMTCNYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253115
• PubChem CID: 1750624

CALCULATED PROPERTIES

• Acid pKa: 10.360676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.4976783
• LogD (pH = 7.4): 5.497263
• Log P: 5.4976835
• Molar Refractivity: 125.8502 cm^3
• Polarizability: 49.66238 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