3-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propanenitrile

C13H15Cl2N3O2S — CID 2576672

IUPAC3-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C13H15Cl2N3O2S/c14-11-2-3-12(15)13(10-11)21(19,20)18-8-6-17(7-9-18)5-1-4-16/h2-3,10H,1,5-9H2
InChIKeyWLXSWTHEMROBJM-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.21
Rot. Bonds4

About 3-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propanenitrile

3-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propanenitrile (PubChem CID 2576672) has the molecular formula C13H15Cl2N3O2S and a molecular weight of 348.26 g/mol. Its IUPAC name is 3-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propanenitrile
PubChem CID2576672
Molecular FormulaC13H15Cl2N3O2S
Molecular Weight348.26 g/mol
Exact Mass347.03
IUPAC Name3-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C13H15Cl2N3O2S/c14-11-2-3-12(15)13(10-11)21(19,20)18-8-6-17(7-9-18)5-1-4-16/h2-3,10H,1,5-9H2
InChIKeyWLXSWTHEMROBJM-UHFFFAOYSA-N
XLogP2.21
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propanenitrile (CID 2576672) is 3-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propanenitrile is N#CCCN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of 3-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propanenitrile?
The InChIKey is WLXSWTHEMROBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O2S/c14-11-2-3-12(15)13(10-11)21(19,20)18-8-6-17(7-9-18)5-1-4-16/h2-3,10H,1,5-9H2.
What are the key properties of 3-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propanenitrile?
3-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propanenitrile has a molecular weight of 348.26 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propanenitrile is sourced from PubChem (CID 2576672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).