3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzonitrile

C14H19N3O3S — CID 60980737

IUPAC3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzonitrile
SMILESCS(=O)(=O)N1CCN(CCOc2cccc(C#N)c2)CC1
InChIInChI=1S/C14H19N3O3S/c1-21(18,19)17-7-5-16(6-8-17)9-10-20-14-4-2-3-13(11-14)12-15/h2-4,11H,5-10H2,1H3
InChIKeyJLYLKVHSIDTHEV-UHFFFAOYSA-N
MW309.39 g/mol
LogP0.51
Rot. Bonds5

About 3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzonitrile

3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzonitrile (PubChem CID 60980737) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzonitrile
PubChem CID60980737
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzonitrile
SMILESCS(=O)(=O)N1CCN(CCOc2cccc(C#N)c2)CC1
InChIInChI=1S/C14H19N3O3S/c1-21(18,19)17-7-5-16(6-8-17)9-10-20-14-4-2-3-13(11-14)12-15/h2-4,11H,5-10H2,1H3
InChIKeyJLYLKVHSIDTHEV-UHFFFAOYSA-N
XLogP0.51
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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3-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile
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3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]benzonitrile
CID 43592083
3-[3-(azocan-1-yl)propoxy]benzonitrile
CID 43288881
3-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile
CID 55832411
3-[2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethoxy]benzonitrile
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3-[2-[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]ethoxy]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzonitrile?
The IUPAC name of 3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzonitrile (CID 60980737) is 3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzonitrile?
The canonical SMILES for 3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzonitrile is CS(=O)(=O)N1CCN(CCOc2cccc(C#N)c2)CC1.
What is the InChIKey of 3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzonitrile?
The InChIKey is JLYLKVHSIDTHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-21(18,19)17-7-5-16(6-8-17)9-10-20-14-4-2-3-13(11-14)12-15/h2-4,11H,5-10H2,1H3.
What are the key properties of 3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzonitrile?
3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzonitrile has a molecular weight of 309.39 g/mol, XLogP of 0.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzonitrile is sourced from PubChem (CID 60980737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).