1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone

C9H18N2O3S — CID 70946597

IUPAC1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCS(C)(=O)=O)CC1
InChIInChI=1S/C9H18N2O3S/c1-9(12)11-5-3-10(4-6-11)7-8-15(2,13)14/h3-8H2,1-2H3
InChIKeyNDIJSZDLDVATNK-UHFFFAOYSA-N
MW234.32 g/mol
LogP-0.80
Rot. Bonds3

About 1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone

1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone (PubChem CID 70946597) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is 1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone
PubChem CID70946597
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC Name1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCS(C)(=O)=O)CC1
InChIInChI=1S/C9H18N2O3S/c1-9(12)11-5-3-10(4-6-11)7-8-15(2,13)14/h3-8H2,1-2H3
InChIKeyNDIJSZDLDVATNK-UHFFFAOYSA-N
XLogP-0.80
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone (CID 70946597) is 1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(CCS(C)(=O)=O)CC1.
What is the InChIKey of 1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone?
The InChIKey is NDIJSZDLDVATNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3S/c1-9(12)11-5-3-10(4-6-11)7-8-15(2,13)14/h3-8H2,1-2H3.
What are the key properties of 1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone?
1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone has a molecular weight of 234.32 g/mol, XLogP of -0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 70946597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).