methyl 3-[1-(benzenesulfonyl)-6-oxo-2,3-dihydropyridin-5-yl]-2-[(2,2,2-trifluoroacetyl)-(2-trimethylsilylethoxymethyl)amino]propanoate

C23H31F3N2O7SSi — CID 10951895

IUPACmethyl 3-[1-(benzenesulfonyl)-6-oxo-2,3-dihydropyridin-5-yl]-2-[(2,2,2-trifluoroacetyl)-(2-trimethylsilylethoxymethyl)amino]propanoate
SMILESCOC(=O)C(CC1=CCCN(S(=O)(=O)c2ccccc2)C1=O)N(COCC[Si](C)(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C23H31F3N2O7SSi/c1-34-21(30)19(27(22(31)23(24,25)26)16-35-13-14-37(2,3)4)15-17-9-8-12-28(20(17)29)36(32,33)18-10-6-5-7-11-18/h5-7,9-11,19H,8,12-16H2,1-4H3
InChIKeyALOFIMKTIPVQNY-UHFFFAOYSA-N
MW564.66 g/mol
LogP3.17
Rot. Bonds11

About methyl 3-[1-(benzenesulfonyl)-6-oxo-2,3-dihydropyridin-5-yl]-2-[(2,2,2-trifluoroacetyl)-(2-trimethylsilylethoxymethyl)amino]propanoate

methyl 3-[1-(benzenesulfonyl)-6-oxo-2,3-dihydropyridin-5-yl]-2-[(2,2,2-trifluoroacetyl)-(2-trimethylsilylethoxymethyl)amino]propanoate (PubChem CID 10951895) has the molecular formula C23H31F3N2O7SSi and a molecular weight of 564.66 g/mol. Its IUPAC name is methyl 3-[1-(benzenesulfonyl)-6-oxo-2,3-dihydropyridin-5-yl]-2-[(2,2,2-trifluoroacetyl)-(2-trimethylsilylethoxymethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-(benzenesulfonyl)-6-oxo-2,3-dihydropyridin-5-yl]-2-[(2,2,2-trifluoroacetyl)-(2-trimethylsilylethoxymethyl)amino]propanoate
PubChem CID10951895
Molecular FormulaC23H31F3N2O7SSi
Molecular Weight564.66 g/mol
Exact Mass564.16
IUPAC Namemethyl 3-[1-(benzenesulfonyl)-6-oxo-2,3-dihydropyridin-5-yl]-2-[(2,2,2-trifluoroacetyl)-(2-trimethylsilylethoxymethyl)amino]propanoate
SMILESCOC(=O)C(CC1=CCCN(S(=O)(=O)c2ccccc2)C1=O)N(COCC[Si](C)(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C23H31F3N2O7SSi/c1-34-21(30)19(27(22(31)23(24,25)26)16-35-13-14-37(2,3)4)15-17-9-8-12-28(20(17)29)36(32,33)18-10-6-5-7-11-18/h5-7,9-11,19H,8,12-16H2,1-4H3
InChIKeyALOFIMKTIPVQNY-UHFFFAOYSA-N
XLogP3.17
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.66
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridin-5-yl]propanoate
CID 14754574

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(benzenesulfonyl)-6-oxo-2,3-dihydropyridin-5-yl]-2-[(2,2,2-trifluoroacetyl)-(2-trimethylsilylethoxymethyl)amino]propanoate?
The IUPAC name of methyl 3-[1-(benzenesulfonyl)-6-oxo-2,3-dihydropyridin-5-yl]-2-[(2,2,2-trifluoroacetyl)-(2-trimethylsilylethoxymethyl)amino]propanoate (CID 10951895) is methyl 3-[1-(benzenesulfonyl)-6-oxo-2,3-dihydropyridin-5-yl]-2-[(2,2,2-trifluoroacetyl)-(2-trimethylsilylethoxymethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[1-(benzenesulfonyl)-6-oxo-2,3-dihydropyridin-5-yl]-2-[(2,2,2-trifluoroacetyl)-(2-trimethylsilylethoxymethyl)amino]propanoate?
The canonical SMILES for methyl 3-[1-(benzenesulfonyl)-6-oxo-2,3-dihydropyridin-5-yl]-2-[(2,2,2-trifluoroacetyl)-(2-trimethylsilylethoxymethyl)amino]propanoate is COC(=O)C(CC1=CCCN(S(=O)(=O)c2ccccc2)C1=O)N(COCC[Si](C)(C)C)C(=O)C(F)(F)F.
What is the InChIKey of methyl 3-[1-(benzenesulfonyl)-6-oxo-2,3-dihydropyridin-5-yl]-2-[(2,2,2-trifluoroacetyl)-(2-trimethylsilylethoxymethyl)amino]propanoate?
The InChIKey is ALOFIMKTIPVQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N2O7SSi/c1-34-21(30)19(27(22(31)23(24,25)26)16-35-13-14-37(2,3)4)15-17-9-8-12-28(20(17)29)36(32,33)18-10-6-5-7-11-18/h5-7,9-11,19H,8,12-16H2,1-4H3.
What are the key properties of methyl 3-[1-(benzenesulfonyl)-6-oxo-2,3-dihydropyridin-5-yl]-2-[(2,2,2-trifluoroacetyl)-(2-trimethylsilylethoxymethyl)amino]propanoate?
methyl 3-[1-(benzenesulfonyl)-6-oxo-2,3-dihydropyridin-5-yl]-2-[(2,2,2-trifluoroacetyl)-(2-trimethylsilylethoxymethyl)amino]propanoate has a molecular weight of 564.66 g/mol, XLogP of 3.17, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(benzenesulfonyl)-6-oxo-2,3-dihydropyridin-5-yl]-2-[(2,2,2-trifluoroacetyl)-(2-trimethylsilylethoxymethyl)amino]propanoate is sourced from PubChem (CID 10951895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).