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

C13H13ClN4O2S — CID 115601913

IUPAC2-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#CCN1CCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)CC1
InChIInChI=1S/C13H13ClN4O2S/c14-13-9-12(2-1-11(13)10-16)21(19,20)18-7-5-17(4-3-15)6-8-18/h1-2,9H,4-8H2
InChIKeyHNPIXAOWBOKLOD-UHFFFAOYSA-N
MW324.79 g/mol
LogP1.04
Rot. Bonds3

About 2-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile

2-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 115601913) has the molecular formula C13H13ClN4O2S and a molecular weight of 324.79 g/mol. Its IUPAC name is 2-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID115601913
Molecular FormulaC13H13ClN4O2S
Molecular Weight324.79 g/mol
Exact Mass324.04
IUPAC Name2-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#CCN1CCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)CC1
InChIInChI=1S/C13H13ClN4O2S/c14-13-9-12(2-1-11(13)10-16)21(19,20)18-7-5-17(4-3-15)6-8-18/h1-2,9H,4-8H2
InChIKeyHNPIXAOWBOKLOD-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'}

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Related Compounds

2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 33220676
4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 34911945
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 28705350
2-chloro-4-(1,4-diazepan-1-ylsulfonyl)benzonitrile
CID 115752147
2-chloro-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 115752381
3-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 103989320
2-chloro-4-(3-ethylpiperidin-1-yl)sulfonylbenzonitrile
CID 47206307
1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 115776583
2-methyl-4-(4-propylpiperazin-1-yl)sulfonylbenzonitrile
CID 106832995
2-chloro-4-(2,2-dimethylmorpholin-4-yl)sulfonylbenzonitrile
CID 115582140
2-chloro-4-[3-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile
CID 115619694
N-(3-chloro-4-cyanophenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 2096822

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile (CID 115601913) is 2-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile is N#CCN1CCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)CC1.
What is the InChIKey of 2-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is HNPIXAOWBOKLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2S/c14-13-9-12(2-1-11(13)10-16)21(19,20)18-7-5-17(4-3-15)6-8-18/h1-2,9H,4-8H2.
What are the key properties of 2-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile?
2-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 2-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 115601913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).