2-piperazin-1-ylsulfonylbenzonitrile

C11H13N3O2S — CID 2106582

IUPAC2-piperazin-1-ylsulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCNCC1
InChIInChI=1S/C11H13N3O2S/c12-9-10-3-1-2-4-11(10)17(15,16)14-7-5-13-6-8-14/h1-4,13H,5-8H2
InChIKeyGLLOIWSZCWBVFZ-UHFFFAOYSA-N
MW251.31 g/mol
LogP0.15
Rot. Bonds2

About 2-piperazin-1-ylsulfonylbenzonitrile

2-piperazin-1-ylsulfonylbenzonitrile (PubChem CID 2106582) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-piperazin-1-ylsulfonylbenzonitrile.

Molecular Properties

Compound Name2-piperazin-1-ylsulfonylbenzonitrile
PubChem CID2106582
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name2-piperazin-1-ylsulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCNCC1
InChIInChI=1S/C11H13N3O2S/c12-9-10-3-1-2-4-11(10)17(15,16)14-7-5-13-6-8-14/h1-4,13H,5-8H2
InChIKeyGLLOIWSZCWBVFZ-UHFFFAOYSA-N
XLogP0.15
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-piperazin-1-ylsulfonylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-ylsulfonylbenzonitrile?
The IUPAC name of 2-piperazin-1-ylsulfonylbenzonitrile (CID 2106582) is 2-piperazin-1-ylsulfonylbenzonitrile.
What is the SMILES notation for 2-piperazin-1-ylsulfonylbenzonitrile?
The canonical SMILES for 2-piperazin-1-ylsulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCNCC1.
What is the InChIKey of 2-piperazin-1-ylsulfonylbenzonitrile?
The InChIKey is GLLOIWSZCWBVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c12-9-10-3-1-2-4-11(10)17(15,16)14-7-5-13-6-8-14/h1-4,13H,5-8H2.
What are the key properties of 2-piperazin-1-ylsulfonylbenzonitrile?
2-piperazin-1-ylsulfonylbenzonitrile has a molecular weight of 251.31 g/mol, XLogP of 0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-ylsulfonylbenzonitrile is sourced from PubChem (CID 2106582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).