ethyl 1-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]piperidine-4-carboxylate

C17H20N2O4S — CID 2822279

IUPACethyl 1-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C=C(\C#N)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H20N2O4S/c1-2-23-17(20)14-8-10-19(11-9-14)13-16(12-18)24(21,22)15-6-4-3-5-7-15/h3-7,13-14H,2,8-11H2,1H3/b16-13+
InChIKeySCMDKHPQQGVKML-DTQAZKPQSA-N
MW348.42 g/mol
LogP2.10
Rot. Bonds5

About ethyl 1-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]piperidine-4-carboxylate

ethyl 1-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]piperidine-4-carboxylate (PubChem CID 2822279) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is ethyl 1-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]piperidine-4-carboxylate
PubChem CID2822279
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Nameethyl 1-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C=C(\C#N)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H20N2O4S/c1-2-23-17(20)14-8-10-19(11-9-14)13-16(12-18)24(21,22)15-6-4-3-5-7-15/h3-7,13-14H,2,8-11H2,1H3/b16-13+
InChIKeySCMDKHPQQGVKML-DTQAZKPQSA-N
XLogP2.10
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]piperidine-4-carboxylate (CID 2822279) is ethyl 1-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C=C(\C#N)S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of ethyl 1-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]piperidine-4-carboxylate?
The InChIKey is SCMDKHPQQGVKML-DTQAZKPQSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-2-23-17(20)14-8-10-19(11-9-14)13-16(12-18)24(21,22)15-6-4-3-5-7-15/h3-7,13-14H,2,8-11H2,1H3/b16-13+.
What are the key properties of ethyl 1-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]piperidine-4-carboxylate?
ethyl 1-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]piperidine-4-carboxylate has a molecular weight of 348.42 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]piperidine-4-carboxylate is sourced from PubChem (CID 2822279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).