3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile

C19H21N3O2S — CID 3714109

IUPAC3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1ccc(C)c(N2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)c1
InChIInChI=1S/C19H21N3O2S/c1-15-6-7-16(2)19(12-15)21-8-10-22(11-9-21)25(23,24)18-5-3-4-17(13-18)14-20/h3-7,12-13H,8-11H2,1-2H3
InChIKeyLRBZSSASELOTSA-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.69
Rot. Bonds3

About 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile

3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 3714109) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID3714109
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1ccc(C)c(N2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)c1
InChIInChI=1S/C19H21N3O2S/c1-15-6-7-16(2)19(12-15)21-8-10-22(11-9-21)25(23,24)18-5-3-4-17(13-18)14-20/h3-7,12-13H,8-11H2,1-2H3
InChIKeyLRBZSSASELOTSA-UHFFFAOYSA-N
XLogP2.69
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dimethylphenyl)-4-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 650477
3-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3376682
1-(2,5-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 5006087
1-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 785540
2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 113080881
3-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile
CID 7975716
1-(4-tert-butylphenyl)sulfonyl-4-(2,5-dimethylphenyl)piperazine
CID 2192290
3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26541846
3-(4-pyridazin-4-ylpiperazin-1-yl)sulfonylbenzonitrile
CID 136571304
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3436716
4-[4-(benzenesulfonyl)piperazin-1-yl]-3-fluorobenzonitrile
CID 798190
5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 18524431

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile (CID 3714109) is 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile is Cc1ccc(C)c(N2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)c1.
What is the InChIKey of 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is LRBZSSASELOTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-15-6-7-16(2)19(12-15)21-8-10-22(11-9-21)25(23,24)18-5-3-4-17(13-18)14-20/h3-7,12-13H,8-11H2,1-2H3.
What are the key properties of 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile?
3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 355.46 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 3714109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).