2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile

C17H18FN3O2S2 — CID 110349488

IUPAC2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile
SMILESN#CC(c1cccs1)N1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C17H18FN3O2S2/c18-15-5-3-14(4-6-15)13-25(22,23)21-9-7-20(8-10-21)16(12-19)17-2-1-11-24-17/h1-6,11,16H,7-10,13H2
InChIKeyLFWUOWBHLPMALL-UHFFFAOYSA-N
MW379.48 g/mol
LogP2.60
Rot. Bonds5

About 2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile

2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile (PubChem CID 110349488) has the molecular formula C17H18FN3O2S2 and a molecular weight of 379.48 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile
PubChem CID110349488
Molecular FormulaC17H18FN3O2S2
Molecular Weight379.48 g/mol
Exact Mass379.08
IUPAC Name2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile
SMILESN#CC(c1cccs1)N1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C17H18FN3O2S2/c18-15-5-3-14(4-6-15)13-25(22,23)21-9-7-20(8-10-21)16(12-19)17-2-1-11-24-17/h1-6,11,16H,7-10,13H2
InChIKeyLFWUOWBHLPMALL-UHFFFAOYSA-N
XLogP2.60
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349496
(2S)-2-piperazin-1-yl-2-thiophen-2-ylacetonitrile
CID 8893243
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349497
[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]-thiophen-2-ylmethanone
CID 110394433
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349466
1-benzylsulfonyl-4-[(1R)-1-(4-fluorophenyl)ethyl]piperazine
CID 8694227
2-(4-methoxyphenyl)-2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile
CID 110350016
2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
CID 110349647
2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
CID 110349642
2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349475
2-(4-butanoylpiperazin-1-yl)-2-thiophen-2-ylacetonitrile
CID 110349388
3-[(4-fluorophenyl)methylsulfonyl]-1,3-thiazolidine
CID 122332182

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile?
The IUPAC name of 2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile (CID 110349488) is 2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile?
The canonical SMILES for 2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile is N#CC(c1cccs1)N1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile?
The InChIKey is LFWUOWBHLPMALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2S2/c18-15-5-3-14(4-6-15)13-25(22,23)21-9-7-20(8-10-21)16(12-19)17-2-1-11-24-17/h1-6,11,16H,7-10,13H2.
What are the key properties of 2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile?
2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile has a molecular weight of 379.48 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile is sourced from PubChem (CID 110349488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).