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

C17H19ClN2O4S — CID 2822281

IUPACethyl 1-[(E)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C=C(\C#N)S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H19ClN2O4S/c1-2-24-17(21)13-7-9-20(10-8-13)12-16(11-19)25(22,23)15-5-3-14(18)4-6-15/h3-6,12-13H,2,7-10H2,1H3/b16-12+
InChIKeyRMLORZYTXBFCQN-FOWTUZBSSA-N
MW382.87 g/mol
LogP2.75
Rot. Bonds5

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

ethyl 1-[(E)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]piperidine-4-carboxylate (PubChem CID 2822281) has the molecular formula C17H19ClN2O4S and a molecular weight of 382.87 g/mol. Its IUPAC name is ethyl 1-[(E)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(E)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]piperidine-4-carboxylate
PubChem CID2822281
Molecular FormulaC17H19ClN2O4S
Molecular Weight382.87 g/mol
Exact Mass382.08
IUPAC Nameethyl 1-[(E)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C=C(\C#N)S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H19ClN2O4S/c1-2-24-17(21)13-7-9-20(10-8-13)12-16(11-19)25(22,23)15-5-3-14(18)4-6-15/h3-6,12-13H,2,7-10H2,1H3/b16-12+
InChIKeyRMLORZYTXBFCQN-FOWTUZBSSA-N
XLogP2.75
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 52.75
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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Related Compounds

1-[2-(4-Chloro-phenylsulfanyl)-acetyl]-piperidine-4-carboxylic acid ethyl ester
CID 769763
Ethyl 1-benzyl-4-[(4-chlorophenyl)sulfonyl]-4-piperidinecarboxylate
CID 4669886
Ethyl 1-{3-[(4-chlorophenyl)thio]propyl}-4-piperidinecarboxylate hydrochloride
CID 6461141
Ethyl 1-[2-[(4-chlorophenyl)sulfonylamino]-2-methylpropyl]piperidine-4-carboxylate
CID 2321146
1-[2-[(4-Chlorophenyl)thio]-1-oxopropyl]-4-piperidinecarboxylic acid ethyl ester
CID 3151135
Methyl 1-[(4-chlorophenyl)sulfonyl]-4-piperidinecarboxylate
CID 737719
Ethyl 1-((4-chlorophenyl)sulfonyl)piperidine-4-carboxylate
CID 691047
ethyl 1-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]piperidine-4-carboxylate
CID 2822279
Ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate
CID 6461142
Ethyl 1-(4-chlorophenyl)sulfonyl-4-fluoropiperidine-4-carboxylate
CID 59128753
Ethyl 1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 47006126
(E)-1-(2-((4-chlorophenyl)sulfonyl)-2-cyanovinyl)piperidine-4-carboxamide
CID 17582163

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(E)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(E)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]piperidine-4-carboxylate (CID 2822281) is ethyl 1-[(E)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(E)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(E)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C=C(\C#N)S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl 1-[(E)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]piperidine-4-carboxylate?
The InChIKey is RMLORZYTXBFCQN-FOWTUZBSSA-N. The full InChI is InChI=1S/C17H19ClN2O4S/c1-2-24-17(21)13-7-9-20(10-8-13)12-16(11-19)25(22,23)15-5-3-14(18)4-6-15/h3-6,12-13H,2,7-10H2,1H3/b16-12+.
What are the key properties of ethyl 1-[(E)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]piperidine-4-carboxylate?
ethyl 1-[(E)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]piperidine-4-carboxylate has a molecular weight of 382.87 g/mol, XLogP of 2.75, 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-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]piperidine-4-carboxylate is sourced from PubChem (CID 2822281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).