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

C16H19NO5S — CID 10544922

IUPACethyl (2S,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C)C(=O)C=CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H19NO5S/c1-4-22-16(19)15-12(3)14(18)9-10-17(15)23(20,21)13-7-5-11(2)6-8-13/h5-10,12,15H,4H2,1-3H3/t12-,15+/m1/s1
InChIKeyVMPGKLKEFQBPAI-DOMZBBRYSA-N
MW337.40 g/mol
LogP1.65
Rot. Bonds4

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

ethyl (2S,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate (PubChem CID 10544922) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is ethyl (2S,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate
PubChem CID10544922
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Nameethyl (2S,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C)C(=O)C=CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H19NO5S/c1-4-22-16(19)15-12(3)14(18)9-10-17(15)23(20,21)13-7-5-11(2)6-8-13/h5-10,12,15H,4H2,1-3H3/t12-,15+/m1/s1
InChIKeyVMPGKLKEFQBPAI-DOMZBBRYSA-N
XLogP1.65
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2R)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate
CID 134918508
ethyl (2R,3R)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 101376790
ethyl 1-(4-chlorophenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate
CID 59342383
ethyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 11036160
ethyl (2S,3R)-3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 11440377
ethyl (2S,3S,4R,6S)-6-ethenyl-4-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 10808987
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
ethyl (4R,5R)-1-(4-methylphenyl)sulfonyl-5-phenyl-4,5-dihydroimidazole-4-carboxylate
CID 10666999
ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 10470830
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
diethyl 3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 101468739

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate (CID 10544922) is ethyl (2S,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate is CCOC(=O)[C@@H]1[C@H](C)C(=O)C=CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate?
The InChIKey is VMPGKLKEFQBPAI-DOMZBBRYSA-N. The full InChI is InChI=1S/C16H19NO5S/c1-4-22-16(19)15-12(3)14(18)9-10-17(15)23(20,21)13-7-5-11(2)6-8-13/h5-10,12,15H,4H2,1-3H3/t12-,15+/m1/s1.
What are the key properties of ethyl (2S,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate?
ethyl (2S,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate has a molecular weight of 337.40 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate is sourced from PubChem (CID 10544922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).