3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile

C17H18N4O2S — CID 46646959

IUPAC3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCN(Cc3ccccn3)CC2)c1
InChIInChI=1S/C17H18N4O2S/c18-13-15-4-3-6-17(12-15)24(22,23)21-10-8-20(9-11-21)14-16-5-1-2-7-19-16/h1-7,12H,8-11,14H2
InChIKeyUYPMIFLVRKPZIG-UHFFFAOYSA-N
MW342.42 g/mol
LogP1.46
Rot. Bonds4

About 3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile

3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 46646959) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID46646959
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCN(Cc3ccccn3)CC2)c1
InChIInChI=1S/C17H18N4O2S/c18-13-15-4-3-6-17(12-15)24(22,23)21-10-8-20(9-11-21)14-16-5-1-2-7-19-16/h1-7,12H,8-11,14H2
InChIKeyUYPMIFLVRKPZIG-UHFFFAOYSA-N
XLogP1.46
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile
CID 7975716
3-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 9301114
1-(pyridin-2-ylmethyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 17461841
3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26545213
3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 55361734
1-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine
CID 39626611
3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 35904196
2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 16573037
1-(2,5-dichlorophenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine
CID 17413023
3-[[4-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile
CID 24736283
3-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3376682
1-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylsulfonylpiperazine
CID 134017693

Frequently Asked Questions

What is the IUPAC name of 3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile (CID 46646959) is 3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile is N#Cc1cccc(S(=O)(=O)N2CCN(Cc3ccccn3)CC2)c1.
What is the InChIKey of 3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is UYPMIFLVRKPZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c18-13-15-4-3-6-17(12-15)24(22,23)21-10-8-20(9-11-21)14-16-5-1-2-7-19-16/h1-7,12H,8-11,14H2.
What are the key properties of 3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile?
3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 342.42 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 46646959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).