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

• ChemBase ID: 197559
• Molecular Formular: C29H29NO6S
• Molecular Mass: 519.60866
• Monoisotopic Mass: 519.17155865
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2oc(=O)c(c(c2cc1)C)Cc1ccccc1)CCC)c1ccc(cc1)C
• Canonical SMILES: CCC[C@H](C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C29H29NO6S/c1-4-8-26(30-37(33,34)23-14-11-19(2)12-15-23)29(32)35-22-13-16-24-20(3)25(28(31)36-27(24)18-22)17-21-9-6-5-7-10-21/h5-7,9-16,18,26,30H,4,8,17H2,1-3H3/t26-/m1/s1
• InChIKey: FJCGCFMVLYRDGG-AREMUKBSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253469
• PubChem CID: 3326914

CALCULATED PROPERTIES

• Acid pKa: 10.361547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.2174916
• LogD (pH = 7.4): 6.217077
• Log P: 6.217497
• Molar Refractivity: 141.2297 cm^3
• Polarizability: 55.55818 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds