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

C16H19N3O4S — CID 3833022

IUPACethyl 1-(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
InChIKeyDBKKMKCDJCEDEX-UHFFFAOYSA-N
MW349.41 g/mol
LogP1.50
Rot. Bonds5

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

ethyl 1-(2-cyano-2-pyridin-2-ylsulfonylethenyl)piperidine-4-carboxylate (PubChem CID 3833022) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is ethyl 1-(2-cyano-2-pyridin-2-ylsulfonylethenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-cyano-2-pyridin-2-ylsulfonylethenyl)piperidine-4-carboxylate
PubChem CID3833022
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Nameethyl 1-(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
InChIKeyDBKKMKCDJCEDEX-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-cyano-2-pyridin-2-ylsulfonylethenyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(2-cyano-2-pyridin-2-ylsulfonylethenyl)piperidine-4-carboxylate (CID 3833022) is ethyl 1-(2-cyano-2-pyridin-2-ylsulfonylethenyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-cyano-2-pyridin-2-ylsulfonylethenyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(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-(2-cyano-2-pyridin-2-ylsulfonylethenyl)piperidine-4-carboxylate?
The InChIKey is DBKKMKCDJCEDEX-UHFFFAOYSA-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.
What are the key properties of ethyl 1-(2-cyano-2-pyridin-2-ylsulfonylethenyl)piperidine-4-carboxylate?
ethyl 1-(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-(2-cyano-2-pyridin-2-ylsulfonylethenyl)piperidine-4-carboxylate is sourced from PubChem (CID 3833022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).