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

C19H21N3O2S — CID 3436716

IUPAC4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1cccc(N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c1C
InChIInChI=1S/C19H21N3O2S/c1-15-4-3-5-19(16(15)2)21-10-12-22(13-11-21)25(23,24)18-8-6-17(14-20)7-9-18/h3-9H,10-13H2,1-2H3
InChIKeyJGSXFZBKZFNWID-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.69
Rot. Bonds3

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

4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 3436716) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID3436716
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1cccc(N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c1C
InChIInChI=1S/C19H21N3O2S/c1-15-4-3-5-19(16(15)2)21-10-12-22(13-11-21)25(23,24)18-8-6-17(14-20)7-9-18/h3-9H,10-13H2,1-2H3
InChIKeyJGSXFZBKZFNWID-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-(2,3-dimethylphenyl)-4-(4-iodophenyl)sulfonylpiperazine
CID 3590123
1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine
CID 694818
1-(4-bromophenyl)sulfonyl-4-(2,3-dimethylphenyl)piperazine
CID 1344730
5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1H-pyridin-2-one
CID 110865706
1-(4-butan-2-ylphenyl)sulfonyl-4-(2,3-dimethylphenyl)piperazine
CID 19682911
N-[(2R)-butan-2-yl]-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzenesulfonamide
CID 1168468
4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]benzonitrile
CID 2426903
1-(2-methylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 674120
4-acetyl-3-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 133466185
4-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]-2,6-dimethylpyridine-3-carbonitrile
CID 133396512
3-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3376682
3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3714109

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile (CID 3436716) is 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile is Cc1cccc(N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c1C.
What is the InChIKey of 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is JGSXFZBKZFNWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-15-4-3-5-19(16(15)2)21-10-12-22(13-11-21)25(23,24)18-8-6-17(14-20)7-9-18/h3-9H,10-13H2,1-2H3.
What are the key properties of 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile?
4-[4-(2,3-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 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 3436716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).