2-cyclopent-2-en-1-yl-1-(4-methylsulfonylpiperazin-1-yl)ethanone

C12H20N2O3S — CID 127437383

IUPAC2-cyclopent-2-en-1-yl-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCS(=O)(=O)N1CCN(C(=O)CC2C=CCC2)CC1
InChIInChI=1S/C12H20N2O3S/c1-18(16,17)14-8-6-13(7-9-14)12(15)10-11-4-2-3-5-11/h2,4,11H,3,5-10H2,1H3
InChIKeyBJOGTQHJMBABIL-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.45
Rot. Bonds3

About 2-cyclopent-2-en-1-yl-1-(4-methylsulfonylpiperazin-1-yl)ethanone

2-cyclopent-2-en-1-yl-1-(4-methylsulfonylpiperazin-1-yl)ethanone (PubChem CID 127437383) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-cyclopent-2-en-1-yl-1-(4-methylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-cyclopent-2-en-1-yl-1-(4-methylsulfonylpiperazin-1-yl)ethanone
PubChem CID127437383
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name2-cyclopent-2-en-1-yl-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCS(=O)(=O)N1CCN(C(=O)CC2C=CCC2)CC1
InChIInChI=1S/C12H20N2O3S/c1-18(16,17)14-8-6-13(7-9-14)12(15)10-11-4-2-3-5-11/h2,4,11H,3,5-10H2,1H3
InChIKeyBJOGTQHJMBABIL-UHFFFAOYSA-N
XLogP0.45
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-cyclopent-2-en-1-yl-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-cyclopent-2-en-1-yl-1-(4-methylsulfonylpiperazin-1-yl)ethanone (CID 127437383) is 2-cyclopent-2-en-1-yl-1-(4-methylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-cyclopent-2-en-1-yl-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-cyclopent-2-en-1-yl-1-(4-methylsulfonylpiperazin-1-yl)ethanone is CS(=O)(=O)N1CCN(C(=O)CC2C=CCC2)CC1.
What is the InChIKey of 2-cyclopent-2-en-1-yl-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is BJOGTQHJMBABIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-18(16,17)14-8-6-13(7-9-14)12(15)10-11-4-2-3-5-11/h2,4,11H,3,5-10H2,1H3.
What are the key properties of 2-cyclopent-2-en-1-yl-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
2-cyclopent-2-en-1-yl-1-(4-methylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 272.37 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopent-2-en-1-yl-1-(4-methylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 127437383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).