2-(cyclohexen-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone

C18H30N2O3S — CID 91910342

IUPAC2-(cyclohexen-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
SMILESCS(=O)(=O)N1CCC(C2CCN(C(=O)CC3=CCCCC3)C2)CC1
InChIInChI=1S/C18H30N2O3S/c1-24(22,23)20-11-8-16(9-12-20)17-7-10-19(14-17)18(21)13-15-5-3-2-4-6-15/h5,16-17H,2-4,6-14H2,1H3
InChIKeyYMIYRPUYYJWOPD-UHFFFAOYSA-N
MW354.52 g/mol
LogP2.40
Rot. Bonds4

About 2-(cyclohexen-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone

2-(cyclohexen-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone (PubChem CID 91910342) has the molecular formula C18H30N2O3S and a molecular weight of 354.52 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
PubChem CID91910342
Molecular FormulaC18H30N2O3S
Molecular Weight354.52 g/mol
Exact Mass354.20
IUPAC Name2-(cyclohexen-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
SMILESCS(=O)(=O)N1CCC(C2CCN(C(=O)CC3=CCCCC3)C2)CC1
InChIInChI=1S/C18H30N2O3S/c1-24(22,23)20-11-8-16(9-12-20)17-7-10-19(14-17)18(21)13-15-5-3-2-4-6-15/h5,16-17H,2-4,6-14H2,1H3
InChIKeyYMIYRPUYYJWOPD-UHFFFAOYSA-N
XLogP2.40
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Cyclohexenyl{3-[1-(methylsulfonyl)-4-piperidyl]-1-pyrrolidinyl}methanone
CID 91910341
4-[1-(Cyclopent-3-ene-1-carbonyl)pyrrolidin-3-YL]-1-methanesulfonylpiperidine
CID 91921415
2-(4-ethylcyclohex-3-en-1-yl)-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]acetamide
CID 178632587
N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide
CID 38027892
N-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide
CID 38028740
N-[[3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide
CID 85500473
N-[[3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide
CID 85500595
N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113137531
N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113137571
2-Cyclopent-2-en-1-yl-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 127437383
N-[[1-(2-cyclohex-2-en-1-ylacetyl)piperidin-3-yl]methyl]-N-methylmethanesulfonamide
CID 128370339
N-[1-[2-(cyclohexen-1-yl)acetyl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 138998395

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(cyclohexen-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone (CID 91910342) is 2-(cyclohexen-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(cyclohexen-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(cyclohexen-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone is CS(=O)(=O)N1CCC(C2CCN(C(=O)CC3=CCCCC3)C2)CC1.
What is the InChIKey of 2-(cyclohexen-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is YMIYRPUYYJWOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3S/c1-24(22,23)20-11-8-16(9-12-20)17-7-10-19(14-17)18(21)13-15-5-3-2-4-6-15/h5,16-17H,2-4,6-14H2,1H3.
What are the key properties of 2-(cyclohexen-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone?
2-(cyclohexen-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 354.52 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 91910342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).