4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride

C18H19Cl2N3O2S — CID 120776845

IUPAC4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride
SMILESCc1cc(C#N)ccc1S(=O)(=O)N1CCNCC1c1cccc(Cl)c1.Cl
InChIInChI=1S/C18H18ClN3O2S.ClH/c1-13-9-14(11-20)5-6-18(13)25(23,24)22-8-7-21-12-17(22)15-3-2-4-16(19)10-15;/h2-6,9-10,17,21H,7-8,12H2,1H3;1H
InChIKeyHHEDGBYJFJZENK-UHFFFAOYSA-N
MW412.34 g/mol
LogP3.28
Rot. Bonds3

About 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride

4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride (PubChem CID 120776845) has the molecular formula C18H19Cl2N3O2S and a molecular weight of 412.34 g/mol. Its IUPAC name is 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride
PubChem CID120776845
Molecular FormulaC18H19Cl2N3O2S
Molecular Weight412.34 g/mol
Exact Mass411.06
IUPAC Name4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride
SMILESCc1cc(C#N)ccc1S(=O)(=O)N1CCNCC1c1cccc(Cl)c1.Cl
InChIInChI=1S/C18H18ClN3O2S.ClH/c1-13-9-14(11-20)5-6-18(13)25(23,24)22-8-7-21-12-17(22)15-3-2-4-16(19)10-15;/h2-6,9-10,17,21H,7-8,12H2,1H3;1H
InChIKeyHHEDGBYJFJZENK-UHFFFAOYSA-N
XLogP3.28
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride 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

3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylbenzonitrile
CID 120764745
3-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride
CID 119969685
2-(3-chlorophenyl)-1-(2,3-difluorophenyl)sulfonylpiperazine;hydrochloride
CID 120777039
4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-3-methoxybenzonitrile
CID 120876754
1-(benzenesulfonyl)-2-(3-chlorophenyl)piperazine
CID 120776858
2-(3-chlorophenyl)-1-(4-methyl-3-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 120776785
5-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione
CID 120776788
5-chloro-3-[2-(3-chlorophenyl)piperazin-1-yl]sulfonylpyridin-2-amine;hydrochloride
CID 120776773
2-(3-fluorophenyl)-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 120764998
2-(3-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperazine;hydrochloride
CID 120776793
2-(3-chlorophenyl)-1-(2,6-dimethoxyphenyl)sulfonylpiperazine
CID 120776752
5-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2-methylbenzamide
CID 120776834

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride?
The IUPAC name of 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride (CID 120776845) is 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride.
What is the SMILES notation for 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride?
The canonical SMILES for 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride is Cc1cc(C#N)ccc1S(=O)(=O)N1CCNCC1c1cccc(Cl)c1.Cl.
What is the InChIKey of 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride?
The InChIKey is HHEDGBYJFJZENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2S.ClH/c1-13-9-14(11-20)5-6-18(13)25(23,24)22-8-7-21-12-17(22)15-3-2-4-16(19)10-15;/h2-6,9-10,17,21H,7-8,12H2,1H3;1H.
What are the key properties of 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride?
4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride has a molecular weight of 412.34 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride is sourced from PubChem (CID 120776845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).