2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]pentanenitrile

C13H18ClN3O2S2 — CID 63340834

IUPAC2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]pentanenitrile
SMILESCCCC(C#N)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C13H18ClN3O2S2/c1-2-3-11(10-15)16-6-8-17(9-7-16)21(18,19)13-5-4-12(14)20-13/h4-5,11H,2-3,6-9H2,1H3
InChIKeyJBQJJUOPRWRLQG-UHFFFAOYSA-N
MW347.89 g/mol
LogP2.40
Rot. Bonds5

About 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]pentanenitrile

2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]pentanenitrile (PubChem CID 63340834) has the molecular formula C13H18ClN3O2S2 and a molecular weight of 347.89 g/mol. Its IUPAC name is 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]pentanenitrile.

Molecular Properties

Compound Name2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]pentanenitrile
PubChem CID63340834
Molecular FormulaC13H18ClN3O2S2
Molecular Weight347.89 g/mol
Exact Mass347.05
IUPAC Name2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]pentanenitrile
SMILESCCCC(C#N)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C13H18ClN3O2S2/c1-2-3-11(10-15)16-6-8-17(9-7-16)21(18,19)13-5-4-12(14)20-13/h4-5,11H,2-3,6-9H2,1H3
InChIKeyJBQJJUOPRWRLQG-UHFFFAOYSA-N
XLogP2.40
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]pentanenitrile?
The IUPAC name of 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]pentanenitrile (CID 63340834) is 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]pentanenitrile.
What is the SMILES notation for 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]pentanenitrile?
The canonical SMILES for 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]pentanenitrile is CCCC(C#N)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1.
What is the InChIKey of 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]pentanenitrile?
The InChIKey is JBQJJUOPRWRLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2S2/c1-2-3-11(10-15)16-6-8-17(9-7-16)21(18,19)13-5-4-12(14)20-13/h4-5,11H,2-3,6-9H2,1H3.
What are the key properties of 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]pentanenitrile?
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]pentanenitrile has a molecular weight of 347.89 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]pentanenitrile is sourced from PubChem (CID 63340834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).