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

• ChemBase ID: 184987
• Molecular Formular: C25H21NO6S
• Molecular Mass: 463.50234
• Monoisotopic Mass: 463.1089584
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1cc2oc(=O)ccc2cc1)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2)Cc1ccccc1
• InChI: InChI=1S/C25H21NO6S/c1-17-7-12-21(13-8-17)33(29,30)26-22(15-18-5-3-2-4-6-18)25(28)31-20-11-9-19-10-14-24(27)32-23(19)16-20/h2-14,16,22,26H,15H2,1H3/t22-/m0/s1
• InChIKey: BWQMULHTWTVJGT-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240897
• PubChem CID: 982012

CALCULATED PROPERTIES

• Acid pKa: 10.360466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.633409
• LogD (pH = 7.4): 4.632993
• Log P: 4.6334143
• Molar Refractivity: 123.3886 cm^3
• Polarizability: 48.20462 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds