ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate

C15H17NO5S — CID 100954298

IUPACethyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC(=O)C=CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H17NO5S/c1-3-21-15(18)14-10-12(17)8-9-16(14)22(19,20)13-6-4-11(2)5-7-13/h4-9,14H,3,10H2,1-2H3/t14-/m0/s1
InChIKeyMWYRAGRCXSCQCK-AWEZNQCLSA-N
MW323.37 g/mol
LogP1.40
Rot. Bonds4

About ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate

ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate (PubChem CID 100954298) has the molecular formula C15H17NO5S and a molecular weight of 323.37 g/mol. Its IUPAC name is ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate
PubChem CID100954298
Molecular FormulaC15H17NO5S
Molecular Weight323.37 g/mol
Exact Mass323.08
IUPAC Nameethyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC(=O)C=CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H17NO5S/c1-3-21-15(18)14-10-12(17)8-9-16(14)22(19,20)13-6-4-11(2)5-7-13/h4-9,14H,3,10H2,1-2H3/t14-/m0/s1
InChIKeyMWYRAGRCXSCQCK-AWEZNQCLSA-N
XLogP1.40
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate (CID 100954298) is ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate is CCOC(=O)[C@@H]1CC(=O)C=CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate?
The InChIKey is MWYRAGRCXSCQCK-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H17NO5S/c1-3-21-15(18)14-10-12(17)8-9-16(14)22(19,20)13-6-4-11(2)5-7-13/h4-9,14H,3,10H2,1-2H3/t14-/m0/s1.
What are the key properties of ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate?
ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate has a molecular weight of 323.37 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate is sourced from PubChem (CID 100954298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).