4-[(E)-2-piperazin-1-ylsulfonylethenyl]benzonitrile

C13H15N3O2S — CID 22628086

IUPAC4-[(E)-2-piperazin-1-ylsulfonylethenyl]benzonitrile
SMILESN#Cc1ccc(/C=C/S(=O)(=O)N2CCNCC2)cc1
InChIInChI=1S/C13H15N3O2S/c14-11-13-3-1-12(2-4-13)5-10-19(17,18)16-8-6-15-7-9-16/h1-5,10,15H,6-9H2/b10-5+
InChIKeyQVWCKQTWQJVVPY-BJMVGYQFSA-N
MW277.35 g/mol
LogP0.76
Rot. Bonds3

About 4-[(E)-2-piperazin-1-ylsulfonylethenyl]benzonitrile

4-[(E)-2-piperazin-1-ylsulfonylethenyl]benzonitrile (PubChem CID 22628086) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 4-[(E)-2-piperazin-1-ylsulfonylethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-2-piperazin-1-ylsulfonylethenyl]benzonitrile
PubChem CID22628086
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name4-[(E)-2-piperazin-1-ylsulfonylethenyl]benzonitrile
SMILESN#Cc1ccc(/C=C/S(=O)(=O)N2CCNCC2)cc1
InChIInChI=1S/C13H15N3O2S/c14-11-13-3-1-12(2-4-13)5-10-19(17,18)16-8-6-15-7-9-16/h1-5,10,15H,6-9H2/b10-5+
InChIKeyQVWCKQTWQJVVPY-BJMVGYQFSA-N
XLogP0.76
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-piperazin-1-ylsulfonylethenyl]benzonitrile?
The IUPAC name of 4-[(E)-2-piperazin-1-ylsulfonylethenyl]benzonitrile (CID 22628086) is 4-[(E)-2-piperazin-1-ylsulfonylethenyl]benzonitrile.
What is the SMILES notation for 4-[(E)-2-piperazin-1-ylsulfonylethenyl]benzonitrile?
The canonical SMILES for 4-[(E)-2-piperazin-1-ylsulfonylethenyl]benzonitrile is N#Cc1ccc(/C=C/S(=O)(=O)N2CCNCC2)cc1.
What is the InChIKey of 4-[(E)-2-piperazin-1-ylsulfonylethenyl]benzonitrile?
The InChIKey is QVWCKQTWQJVVPY-BJMVGYQFSA-N. The full InChI is InChI=1S/C13H15N3O2S/c14-11-13-3-1-12(2-4-13)5-10-19(17,18)16-8-6-15-7-9-16/h1-5,10,15H,6-9H2/b10-5+.
What are the key properties of 4-[(E)-2-piperazin-1-ylsulfonylethenyl]benzonitrile?
4-[(E)-2-piperazin-1-ylsulfonylethenyl]benzonitrile has a molecular weight of 277.35 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-piperazin-1-ylsulfonylethenyl]benzonitrile is sourced from PubChem (CID 22628086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).