2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile

C18H19N3O2S — CID 113080881

IUPAC2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile
SMILESCc1cccc(S(=O)(=O)N2CCN(c3ccccc3C#N)CC2)c1
InChIInChI=1S/C18H19N3O2S/c1-15-5-4-7-17(13-15)24(22,23)21-11-9-20(10-12-21)18-8-3-2-6-16(18)14-19/h2-8,13H,9-12H2,1H3
InChIKeyFOIJWNWIZDDIPQ-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.38
Rot. Bonds3

About 2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile

2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile (PubChem CID 113080881) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile
PubChem CID113080881
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile
SMILESCc1cccc(S(=O)(=O)N2CCN(c3ccccc3C#N)CC2)c1
InChIInChI=1S/C18H19N3O2S/c1-15-5-4-7-17(13-15)24(22,23)21-11-9-20(10-12-21)18-8-3-2-6-16(18)14-19/h2-8,13H,9-12H2,1H3
InChIKeyFOIJWNWIZDDIPQ-UHFFFAOYSA-N
XLogP2.38
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-(2-hydroxypropyl)phenyl]sulfonylpiperazin-1-yl]benzonitrile
CID 163908912
2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 3320579
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 69370902
3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3714109
2-(4-methylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzonitrile
CID 99802300
2-[4-[5-[4-(2-cyanophenyl)piperazin-1-yl]sulfonyl-2,4-dimethylphenyl]sulfonylpiperazin-1-yl]benzenesulfonamide
CID 134499756
1-(2,5-dimethylphenyl)-4-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 650477
2-[4-(benzenesulfonyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 4314377
3-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3376682
1-(3-methylphenyl)sulfonyl-4-(6-methyl-2-pyridinyl)piperazine
CID 3716411
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3436716
2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 113080892

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile (CID 113080881) is 2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile is Cc1cccc(S(=O)(=O)N2CCN(c3ccccc3C#N)CC2)c1.
What is the InChIKey of 2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile?
The InChIKey is FOIJWNWIZDDIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-15-5-4-7-17(13-15)24(22,23)21-11-9-20(10-12-21)18-8-3-2-6-16(18)14-19/h2-8,13H,9-12H2,1H3.
What are the key properties of 2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile?
2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile has a molecular weight of 341.44 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile is sourced from PubChem (CID 113080881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).