3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile

C16H17N3O2S2 — CID 26545213

IUPAC3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCN(Cc3ccsc3)CC2)c1
InChIInChI=1S/C16H17N3O2S2/c17-11-14-2-1-3-16(10-14)23(20,21)19-7-5-18(6-8-19)12-15-4-9-22-13-15/h1-4,9-10,13H,5-8,12H2
InChIKeyQXQUWBTZPUQITO-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.13
Rot. Bonds4

About 3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile

3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 26545213) has the molecular formula C16H17N3O2S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID26545213
Molecular FormulaC16H17N3O2S2
Molecular Weight347.46 g/mol
Exact Mass347.08
IUPAC Name3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCN(Cc3ccsc3)CC2)c1
InChIInChI=1S/C16H17N3O2S2/c17-11-14-2-1-3-16(10-14)23(20,21)19-7-5-18(6-8-19)12-15-4-9-22-13-15/h1-4,9-10,13H,5-8,12H2
InChIKeyQXQUWBTZPUQITO-UHFFFAOYSA-N
XLogP2.13
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26545215
3-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile
CID 7975716
3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 55361734
3-[[4-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile
CID 24736283
3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 46646959
4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 27218772
1-(4-fluorophenyl)sulfonyl-4-(thiophen-3-ylmethyl)piperazine
CID 770625
(3-pyrrolidin-1-ylsulfonylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 9181425
3-[[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 9435691
2-fluoro-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid
CID 45292563
3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8746367
3-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 9301114

Frequently Asked Questions

What is the IUPAC name of 3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile (CID 26545213) is 3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile is N#Cc1cccc(S(=O)(=O)N2CCN(Cc3ccsc3)CC2)c1.
What is the InChIKey of 3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is QXQUWBTZPUQITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S2/c17-11-14-2-1-3-16(10-14)23(20,21)19-7-5-18(6-8-19)12-15-4-9-22-13-15/h1-4,9-10,13H,5-8,12H2.
What are the key properties of 3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile?
3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 347.46 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 26545213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).