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

• ChemBase ID: 196863
• Molecular Formular: C28H27NO6S
• Molecular Mass: 505.58208
• Monoisotopic Mass: 505.15590859
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c(c2oc(=O)c(c(c2cc1)C)Cc1ccccc1)C)C)c1ccc(cc1)C
• Canonical SMILES: O=C([C@H](NS(=O)(=O)c1ccc(cc1)C)C)Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C28H27NO6S/c1-17-10-12-22(13-11-17)36(32,33)29-20(4)27(30)34-25-15-14-23-18(2)24(16-21-8-6-5-7-9-21)28(31)35-26(23)19(25)3/h5-15,20,29H,16H2,1-4H3/t20-/m1/s1
• InChIKey: RSLNADMILCZUOP-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252773
• PubChem CID: 1749796

CALCULATED PROPERTIES

• Acid pKa: 10.362447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.7638216
• LogD (pH = 7.4): 5.7634077
• Log P: 5.763827
• Molar Refractivity: 137.1459 cm^3
• Polarizability: 53.644604 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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