3-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile

C19H21N3O2S — CID 3376682

IUPAC3-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1cccc(C)c1N1CCN(S(=O)(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C19H21N3O2S/c1-15-5-3-6-16(2)19(15)21-9-11-22(12-10-21)25(23,24)18-8-4-7-17(13-18)14-20/h3-8,13H,9-12H2,1-2H3
InChIKeyPRLQUBNEZROAEB-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.69
Rot. Bonds3

About 3-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile

3-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 3376682) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 3-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID3376682
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name3-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1cccc(C)c1N1CCN(S(=O)(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C19H21N3O2S/c1-15-5-3-6-16(2)19(15)21-9-11-22(12-10-21)25(23,24)18-8-4-7-17(13-18)14-20/h3-8,13H,9-12H2,1-2H3
InChIKeyPRLQUBNEZROAEB-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

3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3714109
3-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile
CID 7975716
1-(2,6-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 3701613
3-(4-pyridazin-4-ylpiperazin-1-yl)sulfonylbenzonitrile
CID 136571304
1-(4-bromo-3-methylphenyl)sulfonyl-4-(2,6-dimethylphenyl)piperazine
CID 91670238
3-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 3726995
3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 86928453
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3436716
3-[4-methyl-4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile
CID 115304710
3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26541846
3-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 61227022
1-(3-chlorophenyl)sulfonyl-4-(2,4,6-trimethylphenyl)piperazine
CID 19132655

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile (CID 3376682) is 3-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile is Cc1cccc(C)c1N1CCN(S(=O)(=O)c2cccc(C#N)c2)CC1.
What is the InChIKey of 3-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is PRLQUBNEZROAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-15-5-3-6-16(2)19(15)21-9-11-22(12-10-21)25(23,24)18-8-4-7-17(13-18)14-20/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 3-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile?
3-[4-(2,6-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-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 3376682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).