ethyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-4-yl]acetate

C16H19NO5S — CID 101100984

IUPACethyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-4-yl]acetate
SMILESCCOC(=O)CC1C=CN(S(=O)(=O)c2ccc(C)cc2)C(=O)C1
InChIInChI=1S/C16H19NO5S/c1-3-22-16(19)11-13-8-9-17(15(18)10-13)23(20,21)14-6-4-12(2)5-7-14/h4-9,13H,3,10-11H2,1-2H3
InChIKeyWISHLYOUFWBWCA-UHFFFAOYSA-N
MW337.40 g/mol
LogP2.00
Rot. Bonds5

About ethyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-4-yl]acetate

ethyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-4-yl]acetate (PubChem CID 101100984) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is ethyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-4-yl]acetate
PubChem CID101100984
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Nameethyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-4-yl]acetate
SMILESCCOC(=O)CC1C=CN(S(=O)(=O)c2ccc(C)cc2)C(=O)C1
InChIInChI=1S/C16H19NO5S/c1-3-22-16(19)11-13-8-9-17(15(18)10-13)23(20,21)14-6-4-12(2)5-7-14/h4-9,13H,3,10-11H2,1-2H3
InChIKeyWISHLYOUFWBWCA-UHFFFAOYSA-N
XLogP2.00
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 1-tosylpiperidine-3-carboxylate
CID 2904514
ethyl 2-[(2S,4R)-5-bromo-2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-4-yl]acetate
CID 146164007
Ethyl 1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate
CID 138595257
Ethyl 1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 3457380
ethyl (3R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 51427781
2-Piperidinone, 6-ethoxy-1-[(4-methylphenyl)sulfonyl]-
CID 11087793
1-[2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-4-yl]ethanone
CID 102598585
Ethyl 3-deuterio-1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate
CID 162407667
methyl 2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate
CID 162418013
Ethyl 1-(4-tert-butylphenyl)sulfonylpiperidine-3-carboxylate
CID 2956999
diethyl 2-[(3S,4S)-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpiperidin-4-yl]propanedioate
CID 101748810
Ethyl 3-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
CID 57067836

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-4-yl]acetate?
The IUPAC name of ethyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-4-yl]acetate (CID 101100984) is ethyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-4-yl]acetate?
The canonical SMILES for ethyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-4-yl]acetate is CCOC(=O)CC1C=CN(S(=O)(=O)c2ccc(C)cc2)C(=O)C1.
What is the InChIKey of ethyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-4-yl]acetate?
The InChIKey is WISHLYOUFWBWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5S/c1-3-22-16(19)11-13-8-9-17(15(18)10-13)23(20,21)14-6-4-12(2)5-7-14/h4-9,13H,3,10-11H2,1-2H3.
What are the key properties of ethyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-4-yl]acetate?
ethyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-4-yl]acetate has a molecular weight of 337.40 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-4-yl]acetate is sourced from PubChem (CID 101100984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).