2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile

C17H19N3O2S2 — CID 110349496

IUPAC2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile
SMILESCc1ccccc1S(=O)(=O)N1CCN(C(C#N)c2cccs2)CC1
InChIInChI=1S/C17H19N3O2S2/c1-14-5-2-3-7-17(14)24(21,22)20-10-8-19(9-11-20)15(13-18)16-6-4-12-23-16/h2-7,12,15H,8-11H2,1H3
InChIKeyFMXLNOSTULBMCQ-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.63
Rot. Bonds4

About 2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile

2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile (PubChem CID 110349496) has the molecular formula C17H19N3O2S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile.

Molecular Properties

Compound Name2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile
PubChem CID110349496
Molecular FormulaC17H19N3O2S2
Molecular Weight361.49 g/mol
Exact Mass361.09
IUPAC Name2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile
SMILESCc1ccccc1S(=O)(=O)N1CCN(C(C#N)c2cccs2)CC1
InChIInChI=1S/C17H19N3O2S2/c1-14-5-2-3-7-17(14)24(21,22)20-10-8-19(9-11-20)15(13-18)16-6-4-12-23-16/h2-7,12,15H,8-11H2,1H3
InChIKeyFMXLNOSTULBMCQ-UHFFFAOYSA-N
XLogP2.63
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349475
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349466
1-(2-methylphenyl)sulfonylaziridine
CID 22214975
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349497
2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylacetonitrile;hydrochloride
CID 45261293
2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349488
(3aS,6aR)-2-(2-methylphenyl)sulfonyl-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91906050
(2S)-2-piperazin-1-yl-2-thiophen-2-ylacetonitrile
CID 8893243
2-phenyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 112799265
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349415
2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenyl)acetonitrile
CID 110349739
1,3,5-tris[(2-methylphenyl)sulfonyl]-1,3,5-triazinane
CID 562883

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile?
The IUPAC name of 2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile (CID 110349496) is 2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile.
What is the SMILES notation for 2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile?
The canonical SMILES for 2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile is Cc1ccccc1S(=O)(=O)N1CCN(C(C#N)c2cccs2)CC1.
What is the InChIKey of 2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile?
The InChIKey is FMXLNOSTULBMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S2/c1-14-5-2-3-7-17(14)24(21,22)20-10-8-19(9-11-20)15(13-18)16-6-4-12-23-16/h2-7,12,15H,8-11H2,1H3.
What are the key properties of 2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile?
2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile has a molecular weight of 361.49 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile is sourced from PubChem (CID 110349496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).