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

C16H17N3O2S2 — CID 26545215

IUPAC4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(Cc3ccsc3)CC2)cc1
InChIInChI=1S/C16H17N3O2S2/c17-11-14-1-3-16(4-2-14)23(20,21)19-8-6-18(7-9-19)12-15-5-10-22-13-15/h1-5,10,13H,6-9,12H2
InChIKeyICOYPDJOWRPQPJ-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.13
Rot. Bonds4

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

4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 26545215) has the molecular formula C16H17N3O2S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID26545215
Molecular FormulaC16H17N3O2S2
Molecular Weight347.46 g/mol
Exact Mass347.08
IUPAC Name4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(Cc3ccsc3)CC2)cc1
InChIInChI=1S/C16H17N3O2S2/c17-11-14-1-3-16(4-2-14)23(20,21)19-8-6-18(7-9-19)12-15-5-10-22-13-15/h1-5,10,13H,6-9,12H2
InChIKeyICOYPDJOWRPQPJ-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

3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26545213
1-(4-fluorophenyl)sulfonyl-4-(thiophen-3-ylmethyl)piperazine
CID 770625
4-[4-[(3-pyridin-4-ylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 91800813
4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 34911945
4-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 24556213
2-fluoro-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid
CID 45292563
4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3712210
4-[(4-cyanophenyl)methyl]piperazine-1-sulfonamide
CID 47147013
4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 27218772
4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 51178795
1-propylsulfonyl-4-(thiophen-3-ylmethyl)piperazine
CID 770650
4-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 32717171

Frequently Asked Questions

What is the IUPAC name of 4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile (CID 26545215) is 4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2CCN(Cc3ccsc3)CC2)cc1.
What is the InChIKey of 4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is ICOYPDJOWRPQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S2/c17-11-14-1-3-16(4-2-14)23(20,21)19-8-6-18(7-9-19)12-15-5-10-22-13-15/h1-5,10,13H,6-9,12H2.
What are the key properties of 4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile?
4-[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 4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 26545215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).