3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile

C13H16Cl2N3O2S+ — CID 9443852

IUPAC3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile
SMILESN#CCC[NH+]1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C13H15Cl2N3O2S/c14-11-3-1-4-12(15)13(11)21(19,20)18-9-7-17(8-10-18)6-2-5-16/h1,3-4H,2,6-10H2/p+1
InChIKeyZRXRYQRZFPATGI-UHFFFAOYSA-O
MW349.26 g/mol
LogP0.80
Rot. Bonds4

About 3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile

3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile (PubChem CID 9443852) has the molecular formula C13H16Cl2N3O2S+ and a molecular weight of 349.26 g/mol. Its IUPAC name is 3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile
PubChem CID9443852
Molecular FormulaC13H16Cl2N3O2S+
Molecular Weight349.26 g/mol
Exact Mass348.03
IUPAC Name3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile
SMILESN#CCC[NH+]1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C13H15Cl2N3O2S/c14-11-3-1-4-12(15)13(11)21(19,20)18-9-7-17(8-10-18)6-2-5-16/h1,3-4H,2,6-10H2/p+1
InChIKeyZRXRYQRZFPATGI-UHFFFAOYSA-O
XLogP0.80
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[4-(2-cyanoethyl)piperazin-4-ium-1-yl]sulfonylphenyl]acetamide
CID 4122064
1-(1,3-benzodioxol-5-ylmethyl)-4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium
CID 4105213
4-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]butanenitrile
CID 8686412
N-[(2R)-butan-2-yl]-2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9443858
2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
CID 9443872
N-[2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]ethyl]acetamide
CID 8754410
1-(4-chlorophenyl)sulfonyl-4-(2,6-dichlorophenyl)sulfonylpiperazine
CID 35934098
2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide
CID 9443868
2-(2,6-dichlorophenyl)sulfonylacetonitrile
CID 610700
1-(2,6-dichlorophenyl)sulfonyl-4-(hydroxymethyl)azepan-4-ol
CID 56908943
1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 17440483
1-(2,6-dichlorophenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90586568

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile?
The IUPAC name of 3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile (CID 9443852) is 3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile is N#CCC[NH+]1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1.
What is the InChIKey of 3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile?
The InChIKey is ZRXRYQRZFPATGI-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H15Cl2N3O2S/c14-11-3-1-4-12(15)13(11)21(19,20)18-9-7-17(8-10-18)6-2-5-16/h1,3-4H,2,6-10H2/p+1.
What are the key properties of 3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile?
3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile has a molecular weight of 349.26 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile is sourced from PubChem (CID 9443852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).