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

• ChemBase ID: 198152
• Molecular Formular: C23H25NO6S
• Molecular Mass: 443.5127
• Monoisotopic Mass: 443.14025853
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1cc2oc(=O)cc(c2cc1)C)[C@H](CC)C)c1ccc(cc1)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2C)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C23H25NO6S/c1-5-15(3)22(24-31(27,28)18-9-6-14(2)7-10-18)23(26)29-17-8-11-19-16(4)12-21(25)30-20(19)13-17/h6-13,15,22,24H,5H2,1-4H3/t15-,22-/m0/s1
• InChIKey: GOPRETXYMFPZDN-NYHFZMIOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254062
• PubChem CID: 1752563

CALCULATED PROPERTIES

• Acid pKa: 10.360676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.608541
• LogD (pH = 7.4): 4.608125
• Log P: 4.6085463
• Molar Refractivity: 116.6482 cm^3
• Polarizability: 45.98916 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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