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

C11H21N3O2S — CID 55219982

IUPAC2-[4-(2-methylsulfonylethyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(CCS(C)(=O)=O)CC1
InChIInChI=1S/C11H21N3O2S/c1-3-11(10-12)14-6-4-13(5-7-14)8-9-17(2,15)16/h11H,3-9H2,1-2H3
InChIKeyUURWUQIMASZTPS-UHFFFAOYSA-N
MW259.37 g/mol
LogP-0.05
Rot. Bonds5

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

2-[4-(2-methylsulfonylethyl)piperazin-1-yl]butanenitrile (PubChem CID 55219982) has the molecular formula C11H21N3O2S and a molecular weight of 259.37 g/mol. Its IUPAC name is 2-[4-(2-methylsulfonylethyl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-(2-methylsulfonylethyl)piperazin-1-yl]butanenitrile
PubChem CID55219982
Molecular FormulaC11H21N3O2S
Molecular Weight259.37 g/mol
Exact Mass259.14
IUPAC Name2-[4-(2-methylsulfonylethyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(CCS(C)(=O)=O)CC1
InChIInChI=1S/C11H21N3O2S/c1-3-11(10-12)14-6-4-13(5-7-14)8-9-17(2,15)16/h11H,3-9H2,1-2H3
InChIKeyUURWUQIMASZTPS-UHFFFAOYSA-N
XLogP-0.05
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylsulfonylethyl)piperazin-1-yl]butanenitrile?
The IUPAC name of 2-[4-(2-methylsulfonylethyl)piperazin-1-yl]butanenitrile (CID 55219982) is 2-[4-(2-methylsulfonylethyl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for 2-[4-(2-methylsulfonylethyl)piperazin-1-yl]butanenitrile?
The canonical SMILES for 2-[4-(2-methylsulfonylethyl)piperazin-1-yl]butanenitrile is CCC(C#N)N1CCN(CCS(C)(=O)=O)CC1.
What is the InChIKey of 2-[4-(2-methylsulfonylethyl)piperazin-1-yl]butanenitrile?
The InChIKey is UURWUQIMASZTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2S/c1-3-11(10-12)14-6-4-13(5-7-14)8-9-17(2,15)16/h11H,3-9H2,1-2H3.
What are the key properties of 2-[4-(2-methylsulfonylethyl)piperazin-1-yl]butanenitrile?
2-[4-(2-methylsulfonylethyl)piperazin-1-yl]butanenitrile has a molecular weight of 259.37 g/mol, XLogP of -0.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylsulfonylethyl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 55219982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).