2-fluoro-6-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzonitrile

C15H14FN3O2S2 — CID 17439123

IUPAC2-fluoro-6-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzonitrile
SMILESN#Cc1c(F)cccc1N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C15H14FN3O2S2/c16-13-3-1-4-14(12(13)11-17)18-6-8-19(9-7-18)23(20,21)15-5-2-10-22-15/h1-5,10H,6-9H2
InChIKeyKRGAWWAPVLLMLW-UHFFFAOYSA-N
MW351.43 g/mol
LogP2.27
Rot. Bonds3

About 2-fluoro-6-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzonitrile

2-fluoro-6-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzonitrile (PubChem CID 17439123) has the molecular formula C15H14FN3O2S2 and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-fluoro-6-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzonitrile
PubChem CID17439123
Molecular FormulaC15H14FN3O2S2
Molecular Weight351.43 g/mol
Exact Mass351.05
IUPAC Name2-fluoro-6-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzonitrile
SMILESN#Cc1c(F)cccc1N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C15H14FN3O2S2/c16-13-3-1-4-14(12(13)11-17)18-6-8-19(9-7-18)23(20,21)15-5-2-10-22-15/h1-5,10H,6-9H2
InChIKeyKRGAWWAPVLLMLW-UHFFFAOYSA-N
XLogP2.27
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzonitrile?
The IUPAC name of 2-fluoro-6-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzonitrile (CID 17439123) is 2-fluoro-6-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 2-fluoro-6-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 2-fluoro-6-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzonitrile is N#Cc1c(F)cccc1N1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of 2-fluoro-6-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzonitrile?
The InChIKey is KRGAWWAPVLLMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O2S2/c16-13-3-1-4-14(12(13)11-17)18-6-8-19(9-7-18)23(20,21)15-5-2-10-22-15/h1-5,10H,6-9H2.
What are the key properties of 2-fluoro-6-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzonitrile?
2-fluoro-6-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzonitrile has a molecular weight of 351.43 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 17439123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).