ethyl 1-[(E)-2-cyano-2-pyridin-2-ylsulfonylethenyl]piperidine-4-carboxylate

C16H19N3O4S — CID 2822282

IUPACethyl 1-[(E)-2-cyano-2-pyridin-2-ylsulfonylethenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C=C(\C#N)S(=O)(=O)c2ccccn2)CC1
InChIInChI=1S/C16H19N3O4S/c1-2-23-16(20)13-6-9-19(10-7-13)12-14(11-17)24(21,22)15-5-3-4-8-18-15/h3-5,8,12-13H,2,6-7,9-10H2,1H3/b14-12+
InChIKeyDBKKMKCDJCEDEX-WYMLVPIESA-N
MW349.41 g/mol
LogP1.50
Rot. Bonds5

About ethyl 1-[(E)-2-cyano-2-pyridin-2-ylsulfonylethenyl]piperidine-4-carboxylate

ethyl 1-[(E)-2-cyano-2-pyridin-2-ylsulfonylethenyl]piperidine-4-carboxylate (PubChem CID 2822282) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is ethyl 1-[(E)-2-cyano-2-pyridin-2-ylsulfonylethenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(E)-2-cyano-2-pyridin-2-ylsulfonylethenyl]piperidine-4-carboxylate
PubChem CID2822282
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Nameethyl 1-[(E)-2-cyano-2-pyridin-2-ylsulfonylethenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C=C(\C#N)S(=O)(=O)c2ccccn2)CC1
InChIInChI=1S/C16H19N3O4S/c1-2-23-16(20)13-6-9-19(10-7-13)12-14(11-17)24(21,22)15-5-3-4-8-18-15/h3-5,8,12-13H,2,6-7,9-10H2,1H3/b14-12+
InChIKeyDBKKMKCDJCEDEX-WYMLVPIESA-N
XLogP1.50
TPSA100.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 2-methyl-2-pyridin-2-ylsulfonylpropanoate
CID 2801137
Ethyl 2-Fluoro-2-(2-pyridylsulfonyl)acetate
CID 164082456
Ethyl 3-[cyclohexyl(methyl)amino]-2-fluoro-2-pyridin-2-ylsulfonylpropanoate
CID 176436476
Ethyl 1-(2-cyano-2-pyridin-2-ylsulfonylethenyl)piperidine-4-carboxylate
CID 3833022
Ethyl 4-oxo-4-(4-((pyridin-2-ylthio)methyl)piperidin-1-yl)butanoate
CID 71800664
Ethyl 2-fluoro-2-pyridin-2-ylsulfonylhexanoate
CID 15277129
Ethyl 3-methyl-2-[5-(trifluoromethyl)pyridin-2-yl]sulfonylbutanoate
CID 58198359
Ethyl 2-methyl-2-[5-(trifluoromethyl)pyridin-2-yl]sulfonylpropanoate
CID 58198587
Methyl 1-[(6-fluoro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate
CID 150918782
(3,3-Difluoro-3-pyridin-2-ylsulfonylpropyl) acetate
CID 169034292
Ethyl 1-(pyridin-2-ylsulfinyl)cyclopropane-1-carboxylate
CID 166636926
Ethyl 4-(4-fluorophenyl)sulfonyl-1-(pyridin-2-ylmethyl)piperidine-4-carboxylate
CID 46938519

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(E)-2-cyano-2-pyridin-2-ylsulfonylethenyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(E)-2-cyano-2-pyridin-2-ylsulfonylethenyl]piperidine-4-carboxylate (CID 2822282) is ethyl 1-[(E)-2-cyano-2-pyridin-2-ylsulfonylethenyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(E)-2-cyano-2-pyridin-2-ylsulfonylethenyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(E)-2-cyano-2-pyridin-2-ylsulfonylethenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C=C(\C#N)S(=O)(=O)c2ccccn2)CC1.
What is the InChIKey of ethyl 1-[(E)-2-cyano-2-pyridin-2-ylsulfonylethenyl]piperidine-4-carboxylate?
The InChIKey is DBKKMKCDJCEDEX-WYMLVPIESA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-2-23-16(20)13-6-9-19(10-7-13)12-14(11-17)24(21,22)15-5-3-4-8-18-15/h3-5,8,12-13H,2,6-7,9-10H2,1H3/b14-12+.
What are the key properties of ethyl 1-[(E)-2-cyano-2-pyridin-2-ylsulfonylethenyl]piperidine-4-carboxylate?
ethyl 1-[(E)-2-cyano-2-pyridin-2-ylsulfonylethenyl]piperidine-4-carboxylate has a molecular weight of 349.41 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(E)-2-cyano-2-pyridin-2-ylsulfonylethenyl]piperidine-4-carboxylate is sourced from PubChem (CID 2822282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).