3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)butanoate

• ChemBase ID: 197977
• Molecular Formular: C29H29NO6S
• Molecular Mass: 519.60866
• Monoisotopic Mass: 519.17155865
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c(c2oc(=O)c(c(c2cc1)C)Cc1ccccc1)C)CC)c1ccc(cc1)C
• Canonical SMILES: CC[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C29H29NO6S/c1-5-25(30-37(33,34)22-13-11-18(2)12-14-22)29(32)35-26-16-15-23-19(3)24(17-21-9-7-6-8-10-21)28(31)36-27(23)20(26)4/h6-16,25,30H,5,17H2,1-4H3/t25-/m1/s1
• InChIKey: UCLRAJWSFWSCND-RUZDIDTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)butanoate
• IUPAC Traditional name: 3-benzyl-4,8-dimethyl-2-oxochromen-7-yl 2-(4-methylbenzenesulfonamido)butanoate

Database IDs

• PubChem SID: 164253887
• PubChem CID: 3773256

CALCULATED PROPERTIES

• Acid pKa: 10.36158
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.286344
• LogD (pH = 7.4): 6.285929
• Log P: 6.2863493
• Molar Refractivity: 141.6699 cm^3
• Polarizability: 55.483974 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds