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

C13H13ClN4O2S — CID 103989320

IUPAC3-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#CCN1CCN(S(=O)(=O)c2ccc(C#N)cc2Cl)CC1
InChIInChI=1S/C13H13ClN4O2S/c14-12-9-11(10-16)1-2-13(12)21(19,20)18-7-5-17(4-3-15)6-8-18/h1-2,9H,4-8H2
InChIKeyLZWIPMVMDPJFTI-UHFFFAOYSA-N
MW324.79 g/mol
LogP1.04
Rot. Bonds3

About 3-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile

3-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 103989320) has the molecular formula C13H13ClN4O2S and a molecular weight of 324.79 g/mol. Its IUPAC name is 3-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID103989320
Molecular FormulaC13H13ClN4O2S
Molecular Weight324.79 g/mol
Exact Mass324.04
IUPAC Name3-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#CCN1CCN(S(=O)(=O)c2ccc(C#N)cc2Cl)CC1
InChIInChI=1S/C13H13ClN4O2S/c14-12-9-11(10-16)1-2-13(12)21(19,20)18-7-5-17(4-3-15)6-8-18/h1-2,9H,4-8H2
InChIKeyLZWIPMVMDPJFTI-UHFFFAOYSA-N
XLogP1.04
TPSA88.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-chloro-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-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 34911945
3-chloro-4-(4-propan-2-ylpiperidin-1-yl)sulfonylbenzonitrile
CID 58394684
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 28705351
3-chloro-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 120875104
2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 33220676
2-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 115601913
1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxamide
CID 103989366
4-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 32717171
3-chloro-4-(2-methylthiomorpholin-4-yl)sulfonylbenzonitrile
CID 103989359
3-chloro-4-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzonitrile
CID 107404572
4-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-3-chlorobenzonitrile
CID 103576327
3-chloro-4-(2,2-dimethyl-3-oxopiperazin-1-yl)sulfonylbenzonitrile
CID 103989389

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile (CID 103989320) is 3-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile is N#CCN1CCN(S(=O)(=O)c2ccc(C#N)cc2Cl)CC1.
What is the InChIKey of 3-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is LZWIPMVMDPJFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2S/c14-12-9-11(10-16)1-2-13(12)21(19,20)18-7-5-17(4-3-15)6-8-18/h1-2,9H,4-8H2.
What are the key properties of 3-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile?
3-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 324.79 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 103989320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).