3-[4-(2-chloroethylsulfonyl)piperazin-1-yl]propanenitrile

C9H16ClN3O2S — CID 107858842

IUPAC3-[4-(2-chloroethylsulfonyl)piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(S(=O)(=O)CCCl)CC1
InChIInChI=1S/C9H16ClN3O2S/c10-2-9-16(14,15)13-7-5-12(6-8-13)4-1-3-11/h1-2,4-9H2
InChIKeyXUTUDILOOWIQAA-UHFFFAOYSA-N
MW265.77 g/mol
LogP0.09
Rot. Bonds5

About 3-[4-(2-chloroethylsulfonyl)piperazin-1-yl]propanenitrile

3-[4-(2-chloroethylsulfonyl)piperazin-1-yl]propanenitrile (PubChem CID 107858842) has the molecular formula C9H16ClN3O2S and a molecular weight of 265.77 g/mol. Its IUPAC name is 3-[4-(2-chloroethylsulfonyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(2-chloroethylsulfonyl)piperazin-1-yl]propanenitrile
PubChem CID107858842
Molecular FormulaC9H16ClN3O2S
Molecular Weight265.77 g/mol
Exact Mass265.07
IUPAC Name3-[4-(2-chloroethylsulfonyl)piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(S(=O)(=O)CCCl)CC1
InChIInChI=1S/C9H16ClN3O2S/c10-2-9-16(14,15)13-7-5-12(6-8-13)4-1-3-11/h1-2,4-9H2
InChIKeyXUTUDILOOWIQAA-UHFFFAOYSA-N
XLogP0.09
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.77
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-propylsulfonylpiperazin-1-yl)propanenitrile
CID 28705422
1-(2-chloroethylsulfonyl)piperidine-4-carbonitrile
CID 164650538
2-[4-(2-chloroethylsulfonyl)-1,4-diazepan-1-yl]ethanol
CID 107652652
1-butylsulfonyl-4-(2-chloroethyl)-1,4-diazepane
CID 63397592
3-(4-methylpiperazin-1-yl)propanenitrile;dihydrochloride
CID 3050145
3-(3-azabicyclo[3.1.0]hexan-3-yl)propanenitrile
CID 131025871
5-(azepan-1-ylsulfonyl)pentanenitrile
CID 28704816
3-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 4122071
1-(2-pyrrolidin-1-ylethylsulfonyl)piperidine
CID 90877511
1-(2-chloroethylsulfonyl)-4-methylpiperidine
CID 60722884
3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 8966713
3-(1,1-dioxo-1,4-thiazinan-4-yl)propanenitrile
CID 24728598

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chloroethylsulfonyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-(2-chloroethylsulfonyl)piperazin-1-yl]propanenitrile (CID 107858842) is 3-[4-(2-chloroethylsulfonyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(2-chloroethylsulfonyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(2-chloroethylsulfonyl)piperazin-1-yl]propanenitrile is N#CCCN1CCN(S(=O)(=O)CCCl)CC1.
What is the InChIKey of 3-[4-(2-chloroethylsulfonyl)piperazin-1-yl]propanenitrile?
The InChIKey is XUTUDILOOWIQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3O2S/c10-2-9-16(14,15)13-7-5-12(6-8-13)4-1-3-11/h1-2,4-9H2.
What are the key properties of 3-[4-(2-chloroethylsulfonyl)piperazin-1-yl]propanenitrile?
3-[4-(2-chloroethylsulfonyl)piperazin-1-yl]propanenitrile has a molecular weight of 265.77 g/mol, XLogP of 0.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chloroethylsulfonyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 107858842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).