3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile

C15H17N5O2S — CID 120894798

IUPAC3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCn1ccnc1C1CNCCN1S(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C15H17N5O2S/c1-19-7-6-18-15(19)14-11-17-5-8-20(14)23(21,22)13-4-2-3-12(9-13)10-16/h2-4,6-7,9,14,17H,5,8,11H2,1H3
InChIKeyZYZKNOLBKKBDQW-UHFFFAOYSA-N
MW331.40 g/mol
LogP0.63
Rot. Bonds3

About 3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile

3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 120894798) has the molecular formula C15H17N5O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is 3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID120894798
Molecular FormulaC15H17N5O2S
Molecular Weight331.40 g/mol
Exact Mass331.11
IUPAC Name3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCn1ccnc1C1CNCCN1S(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C15H17N5O2S/c1-19-7-6-18-15(19)14-11-17-5-8-20(14)23(21,22)13-4-2-3-12(9-13)10-16/h2-4,6-7,9,14,17H,5,8,11H2,1H3
InChIKeyZYZKNOLBKKBDQW-UHFFFAOYSA-N
XLogP0.63
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-chloro-5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 120895229
1-(3,4-difluorophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120894696
2-(1-methylimidazol-2-yl)-1-[3-(tetrazol-1-yl)phenyl]sulfonylpiperazine;hydrochloride
CID 120895051
1-(3-bromo-4-methylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120894630
2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonyl-6-nitrobenzonitrile
CID 120894950
1-(4-ethoxyphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120894665
1-(3-fluoro-5-methylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120894523
1-(4-ethylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120895239
1-(3-fluoro-4-methoxyphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120894875
2-(1-methylimidazol-2-yl)-1-(3-methyl-4-propan-2-yloxyphenyl)sulfonylpiperazine;hydrochloride
CID 120895131
1-[4-(2,2-difluoroethoxy)phenyl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120894653
1-(2-chlorophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120894581

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile (CID 120894798) is 3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile is Cn1ccnc1C1CNCCN1S(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is ZYZKNOLBKKBDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2S/c1-19-7-6-18-15(19)14-11-17-5-8-20(14)23(21,22)13-4-2-3-12(9-13)10-16/h2-4,6-7,9,14,17H,5,8,11H2,1H3.
What are the key properties of 3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile?
3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 331.40 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 120894798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).