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

• ChemBase ID: 196878
• Molecular Formular: C24H21NO6S
• Molecular Mass: 451.49164
• Monoisotopic Mass: 451.1089584
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c(c2oc(=O)c3c(c2cc1)cccc3)C)C)c1ccc(cc1)C
• Canonical SMILES: O=C([C@H](NS(=O)(=O)c1ccc(cc1)C)C)Oc1ccc2c(c1C)oc(=O)c1c2cccc1
• InChI: InChI=1S/C24H21NO6S/c1-14-8-10-17(11-9-14)32(28,29)25-16(3)23(26)30-21-13-12-19-18-6-4-5-7-20(18)24(27)31-22(19)15(21)2/h4-13,16,25H,1-3H3/t16-/m1/s1
• InChIKey: JIHMWFNYOBQSLC-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252788
• PubChem CID: 1749834

CALCULATED PROPERTIES

• Acid pKa: 10.362447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.632472
• LogD (pH = 7.4): 4.6320577
• Log P: 4.6324773
• Molar Refractivity: 119.2013 cm^3
• Polarizability: 47.773308 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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