N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide

C15H27N3O3S — CID 27128512

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide
SMILESCS(=O)(=O)N1CCN(CC(=O)NCCC2=CCCCC2)CC1
InChIInChI=1S/C15H27N3O3S/c1-22(20,21)18-11-9-17(10-12-18)13-15(19)16-8-7-14-5-3-2-4-6-14/h5H,2-4,6-13H2,1H3,(H,16,19)
InChIKeyURYKGRXMAHWZPO-UHFFFAOYSA-N
MW329.47 g/mol
LogP0.57
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide (PubChem CID 27128512) has the molecular formula C15H27N3O3S and a molecular weight of 329.47 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide
PubChem CID27128512
Molecular FormulaC15H27N3O3S
Molecular Weight329.47 g/mol
Exact Mass329.18
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide
SMILESCS(=O)(=O)N1CCN(CC(=O)NCCC2=CCCCC2)CC1
InChIInChI=1S/C15H27N3O3S/c1-22(20,21)18-11-9-17(10-12-18)13-15(19)16-8-7-14-5-3-2-4-6-14/h5H,2-4,6-13H2,1H3,(H,16,19)
InChIKeyURYKGRXMAHWZPO-UHFFFAOYSA-N
XLogP0.57
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide (CID 27128512) is N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide is CS(=O)(=O)N1CCN(CC(=O)NCCC2=CCCCC2)CC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide?
The InChIKey is URYKGRXMAHWZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3S/c1-22(20,21)18-11-9-17(10-12-18)13-15(19)16-8-7-14-5-3-2-4-6-14/h5H,2-4,6-13H2,1H3,(H,16,19).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide has a molecular weight of 329.47 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide is sourced from PubChem (CID 27128512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).