3-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile

C13H17N3O2S — CID 7975716

IUPAC3-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile
SMILESCCN1CCN(S(=O)(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C13H17N3O2S/c1-2-15-6-8-16(9-7-15)19(17,18)13-5-3-4-12(10-13)11-14/h3-5,10H,2,6-9H2,1H3
InChIKeyKNPITFVYRZKGDN-UHFFFAOYSA-N
MW279.37 g/mol
LogP0.88
Rot. Bonds3

About 3-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile

3-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile (PubChem CID 7975716) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 3-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name3-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile
PubChem CID7975716
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name3-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile
SMILESCCN1CCN(S(=O)(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C13H17N3O2S/c1-2-15-6-8-16(9-7-15)19(17,18)13-5-3-4-12(10-13)11-14/h3-5,10H,2,6-9H2,1H3
InChIKeyKNPITFVYRZKGDN-UHFFFAOYSA-N
XLogP0.88
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 9301114
3-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3376682
3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 46646959
3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26545213
3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 55361734
3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 86928453
3-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 3726995
3-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonylbenzonitrile
CID 46287371
3-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 115667514
3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 35904196
3-[4-methyl-4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile
CID 115304710
4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 27218772

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile?
The IUPAC name of 3-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile (CID 7975716) is 3-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 3-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 3-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile is CCN1CCN(S(=O)(=O)c2cccc(C#N)c2)CC1.
What is the InChIKey of 3-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile?
The InChIKey is KNPITFVYRZKGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-2-15-6-8-16(9-7-15)19(17,18)13-5-3-4-12(10-13)11-14/h3-5,10H,2,6-9H2,1H3.
What are the key properties of 3-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile?
3-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile has a molecular weight of 279.37 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 7975716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).