4-methyl-6-oxo-6H-benzo[c]chromen-3-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate

• ChemBase ID: 196867
• Molecular Formular: C30H25NO6S
• Molecular Mass: 527.5876
• Monoisotopic Mass: 527.14025853
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c(c2oc(=O)c3c(c2cc1)cccc3)C)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: O=C([C@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1)Oc1ccc2c(c1C)oc(=O)c1c2cccc1
• InChI: InChI=1S/C30H25NO6S/c1-19-12-14-22(15-13-19)38(34,35)31-26(18-21-8-4-3-5-9-21)30(33)36-27-17-16-24-23-10-6-7-11-25(23)29(32)37-28(24)20(27)2/h3-17,26,31H,18H2,1-2H3/t26-/m1/s1
• InChIKey: VTNYARNCVYXAQF-AREMUKBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-oxo-6H-benzo[c]chromen-3-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate
• IUPAC Traditional name: 4-methyl-6-oxobenzo[c]chromen-3-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate

Database IDs

• PubChem SID: 164252777
• PubChem CID: 1749810

CALCULATED PROPERTIES

• Acid pKa: 10.360466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.2887983
• LogD (pH = 7.4): 6.2883825
• Log P: 6.2888036
• Molar Refractivity: 143.8203 cm^3
• Polarizability: 57.36306 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