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

• ChemBase ID: 196066
• Molecular Formular: C27H25NO6S
• Molecular Mass: 491.5555
• Monoisotopic Mass: 491.14025853
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCC(=O)Oc1cc2oc(=O)c(c(c2cc1)C)Cc1ccccc1
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)CCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C27H25NO6S/c1-18-8-11-22(12-9-18)35(31,32)28-15-14-26(29)33-21-10-13-23-19(2)24(27(30)34-25(23)17-21)16-20-6-4-3-5-7-20/h3-13,17,28H,14-16H2,1-2H3
• InChIKey: XNBDXQYTGBJYRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251976
• PubChem CID: 1799992

CALCULATED PROPERTIES

• Acid pKa: 10.402398
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.918649
• LogD (pH = 7.4): 4.9182715
• Log P: 4.918654
• Molar Refractivity: 132.3102 cm^3
• Polarizability: 51.87985 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds