2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile

C18H21N3O2S2 — CID 110349466

IUPAC2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile
SMILESCc1ccc(S(=O)(=O)N2CCN(C(C#N)c3cccs3)CC2)cc1C
InChIInChI=1S/C18H21N3O2S2/c1-14-5-6-16(12-15(14)2)25(22,23)21-9-7-20(8-10-21)17(13-19)18-4-3-11-24-18/h3-6,11-12,17H,7-10H2,1-2H3
InChIKeyGYJPQNCLQICKIQ-UHFFFAOYSA-N
MW375.52 g/mol
LogP2.94
Rot. Bonds4

About 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile

2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile (PubChem CID 110349466) has the molecular formula C18H21N3O2S2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile.

Molecular Properties

Compound Name2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile
PubChem CID110349466
Molecular FormulaC18H21N3O2S2
Molecular Weight375.52 g/mol
Exact Mass375.11
IUPAC Name2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile
SMILESCc1ccc(S(=O)(=O)N2CCN(C(C#N)c3cccs3)CC2)cc1C
InChIInChI=1S/C18H21N3O2S2/c1-14-5-6-16(12-15(14)2)25(22,23)21-9-7-20(8-10-21)17(13-19)18-4-3-11-24-18/h3-6,11-12,17H,7-10H2,1-2H3
InChIKeyGYJPQNCLQICKIQ-UHFFFAOYSA-N
XLogP2.94
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349497
2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349496
2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349475
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 8758102
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 28705350
2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-2-(2-methylphenyl)acetonitrile
CID 110349745
4-(3,4-dimethylphenyl)sulfonylpiperazin-1-amine
CID 82305650
1-cyclopentylsulfonyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 110363746
2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349488
2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenyl)acetonitrile
CID 110349739
1-(3,4-dimethylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 43008778
2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 78787636

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile?
The IUPAC name of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile (CID 110349466) is 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile.
What is the SMILES notation for 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile?
The canonical SMILES for 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile is Cc1ccc(S(=O)(=O)N2CCN(C(C#N)c3cccs3)CC2)cc1C.
What is the InChIKey of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile?
The InChIKey is GYJPQNCLQICKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S2/c1-14-5-6-16(12-15(14)2)25(22,23)21-9-7-20(8-10-21)17(13-19)18-4-3-11-24-18/h3-6,11-12,17H,7-10H2,1-2H3.
What are the key properties of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile?
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile has a molecular weight of 375.52 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile is sourced from PubChem (CID 110349466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).