3,4-dimethyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate

• ChemBase ID: 197147
• Molecular Formular: C27H25NO6S
• Molecular Mass: 491.5555
• Monoisotopic Mass: 491.14025853
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2oc(=O)c(c(c2cc1)C)C)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@@H](C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)C)Cc1ccccc1
• InChI: InChI=1S/C27H25NO6S/c1-17-9-12-22(13-10-17)35(31,32)28-24(15-20-7-5-4-6-8-20)27(30)33-21-11-14-23-18(2)19(3)26(29)34-25(23)16-21/h4-14,16,24,28H,15H2,1-3H3/t24-/m1/s1
• InChIKey: MNKJOVKLCPTTPH-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253057
• PubChem CID: 1750504

CALCULATED PROPERTIES

• Acid pKa: 10.360466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.328354
• LogD (pH = 7.4): 5.327938
• Log P: 5.328359
• Molar Refractivity: 132.0277 cm^3
• Polarizability: 51.880077 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