2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]benzonitrile

C17H16ClN3O2S — CID 69370902

IUPAC2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H16ClN3O2S/c18-15-5-7-16(8-6-15)24(22,23)21-11-9-20(10-12-21)17-4-2-1-3-14(17)13-19/h1-8H,9-12H2
InChIKeyOAZGEVMZMDOIIH-UHFFFAOYSA-N
MW361.85 g/mol
LogP2.72
Rot. Bonds3

About 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]benzonitrile

2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]benzonitrile (PubChem CID 69370902) has the molecular formula C17H16ClN3O2S and a molecular weight of 361.85 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]benzonitrile
PubChem CID69370902
Molecular FormulaC17H16ClN3O2S
Molecular Weight361.85 g/mol
Exact Mass361.07
IUPAC Name2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H16ClN3O2S/c18-15-5-7-16(8-6-15)24(22,23)21-11-9-20(10-12-21)17-4-2-1-3-14(17)13-19/h1-8H,9-12H2
InChIKeyOAZGEVMZMDOIIH-UHFFFAOYSA-N
XLogP2.72
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 3320579
2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 113080881
2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 113080892
2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3305969
2-chloro-6-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 17473893
1-(2-chloro-4-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2855419
2-[4-(benzenesulfonyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 4314377
2-fluoro-6-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 9025126
2-chloro-6-[4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenoxy]benzonitrile
CID 3764651
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-5-nitrobenzonitrile
CID 9111616
4-[[4-(4-chlorophenyl)sulfonyl-2,3-dihydroquinoxalin-1-yl]sulfonyl]benzonitrile
CID 56646494
1-(4-chloro-2-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2885451

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]benzonitrile (CID 69370902) is 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]benzonitrile is N#Cc1ccccc1N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]benzonitrile?
The InChIKey is OAZGEVMZMDOIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2S/c18-15-5-7-16(8-6-15)24(22,23)21-11-9-20(10-12-21)17-4-2-1-3-14(17)13-19/h1-8H,9-12H2.
What are the key properties of 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]benzonitrile?
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]benzonitrile has a molecular weight of 361.85 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]benzonitrile is sourced from PubChem (CID 69370902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).