ethyl 4-[3-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate

C21H36N4O5S — CID 4059644

IUPACethyl 4-[3-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCCC3=CCCCC3)C2)CC1
InChIInChI=1S/C21H36N4O5S/c1-2-30-21(27)23-13-15-24(16-14-23)31(28,29)25-12-6-9-19(17-25)20(26)22-11-10-18-7-4-3-5-8-18/h7,19H,2-6,8-17H2,1H3,(H,22,26)
InChIKeyPVOKLXAGQBXFOO-UHFFFAOYSA-N
MW456.61 g/mol
LogP1.72
Rot. Bonds7

About ethyl 4-[3-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate

ethyl 4-[3-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate (PubChem CID 4059644) has the molecular formula C21H36N4O5S and a molecular weight of 456.61 g/mol. Its IUPAC name is ethyl 4-[3-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate
PubChem CID4059644
Molecular FormulaC21H36N4O5S
Molecular Weight456.61 g/mol
Exact Mass456.24
IUPAC Nameethyl 4-[3-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCCC3=CCCCC3)C2)CC1
InChIInChI=1S/C21H36N4O5S/c1-2-30-21(27)23-13-15-24(16-14-23)31(28,29)25-12-6-9-19(17-25)20(26)22-11-10-18-7-4-3-5-8-18/h7,19H,2-6,8-17H2,1H3,(H,22,26)
InChIKeyPVOKLXAGQBXFOO-UHFFFAOYSA-N
XLogP1.72
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate with MolForge

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide
CID 4341306
N-[2-(cyclohexen-1-yl)ethyl]-1-morpholin-4-ylsulfonylpiperidine-3-carboxamide
CID 22552771
N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide
CID 4047398
N-[2-(cyclohexen-1-yl)ethyl]-1-piperidin-1-ylsulfonylpiperidine-3-carboxamide
CID 22552985
Ethyl 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidine-1-carboxylate
CID 133910102

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate (CID 4059644) is ethyl 4-[3-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCCC3=CCCCC3)C2)CC1.
What is the InChIKey of ethyl 4-[3-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
The InChIKey is PVOKLXAGQBXFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O5S/c1-2-30-21(27)23-13-15-24(16-14-23)31(28,29)25-12-6-9-19(17-25)20(26)22-11-10-18-7-4-3-5-8-18/h7,19H,2-6,8-17H2,1H3,(H,22,26).
What are the key properties of ethyl 4-[3-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[3-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate has a molecular weight of 456.61 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 4059644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).