2-[4-(2-ethylsulfonylethyl)piperazin-1-yl]pentanenitrile

C13H25N3O2S — CID 63339635

IUPAC2-[4-(2-ethylsulfonylethyl)piperazin-1-yl]pentanenitrile
SMILESCCCC(C#N)N1CCN(CCS(=O)(=O)CC)CC1
InChIInChI=1S/C13H25N3O2S/c1-3-5-13(12-14)16-8-6-15(7-9-16)10-11-19(17,18)4-2/h13H,3-11H2,1-2H3
InChIKeyBWYZQWMFIKGQJG-UHFFFAOYSA-N
MW287.43 g/mol
LogP0.73
Rot. Bonds7

About 2-[4-(2-ethylsulfonylethyl)piperazin-1-yl]pentanenitrile

2-[4-(2-ethylsulfonylethyl)piperazin-1-yl]pentanenitrile (PubChem CID 63339635) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is 2-[4-(2-ethylsulfonylethyl)piperazin-1-yl]pentanenitrile.

Molecular Properties

Compound Name2-[4-(2-ethylsulfonylethyl)piperazin-1-yl]pentanenitrile
PubChem CID63339635
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC Name2-[4-(2-ethylsulfonylethyl)piperazin-1-yl]pentanenitrile
SMILESCCCC(C#N)N1CCN(CCS(=O)(=O)CC)CC1
InChIInChI=1S/C13H25N3O2S/c1-3-5-13(12-14)16-8-6-15(7-9-16)10-11-19(17,18)4-2/h13H,3-11H2,1-2H3
InChIKeyBWYZQWMFIKGQJG-UHFFFAOYSA-N
XLogP0.73
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethylsulfonylethyl)piperazin-1-yl]pentanenitrile?
The IUPAC name of 2-[4-(2-ethylsulfonylethyl)piperazin-1-yl]pentanenitrile (CID 63339635) is 2-[4-(2-ethylsulfonylethyl)piperazin-1-yl]pentanenitrile.
What is the SMILES notation for 2-[4-(2-ethylsulfonylethyl)piperazin-1-yl]pentanenitrile?
The canonical SMILES for 2-[4-(2-ethylsulfonylethyl)piperazin-1-yl]pentanenitrile is CCCC(C#N)N1CCN(CCS(=O)(=O)CC)CC1.
What is the InChIKey of 2-[4-(2-ethylsulfonylethyl)piperazin-1-yl]pentanenitrile?
The InChIKey is BWYZQWMFIKGQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S/c1-3-5-13(12-14)16-8-6-15(7-9-16)10-11-19(17,18)4-2/h13H,3-11H2,1-2H3.
What are the key properties of 2-[4-(2-ethylsulfonylethyl)piperazin-1-yl]pentanenitrile?
2-[4-(2-ethylsulfonylethyl)piperazin-1-yl]pentanenitrile has a molecular weight of 287.43 g/mol, XLogP of 0.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethylsulfonylethyl)piperazin-1-yl]pentanenitrile is sourced from PubChem (CID 63339635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).