4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile

C13H14N4O2S — CID 34911945

IUPAC4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#CCN1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C13H14N4O2S/c14-5-6-16-7-9-17(10-8-16)20(18,19)13-3-1-12(11-15)2-4-13/h1-4H,6-10H2
InChIKeyRZPZOTFZVPFNJZ-UHFFFAOYSA-N
MW290.35 g/mol
LogP0.39
Rot. Bonds3

About 4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile

4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 34911945) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID34911945
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#CCN1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C13H14N4O2S/c14-5-6-16-7-9-17(10-8-16)20(18,19)13-3-1-12(11-15)2-4-13/h1-4H,6-10H2
InChIKeyRZPZOTFZVPFNJZ-UHFFFAOYSA-N
XLogP0.39
TPSA88.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3712210
2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 33220676
3-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 103989320
2-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 115601913
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 28705350
2-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 38812795
4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26545215
4-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 8802430
4-(4-propanoylpiperazin-1-yl)sulfonylbenzonitrile
CID 27329910
4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 26667752
4-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 9264811
4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 51178795

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile (CID 34911945) is 4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile is N#CCN1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is RZPZOTFZVPFNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c14-5-6-16-7-9-17(10-8-16)20(18,19)13-3-1-12(11-15)2-4-13/h1-4H,6-10H2.
What are the key properties of 4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile?
4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 290.35 g/mol, XLogP of 0.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 34911945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).