2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-6-fluorobenzonitrile

C17H14F3N3O2S — CID 9025341

IUPAC2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C17H14F3N3O2S/c18-13-3-2-6-16(12(13)11-21)22-7-9-23(10-8-22)26(24,25)17-14(19)4-1-5-15(17)20/h1-6H,7-10H2
InChIKeyYZLUTSHMLPSMGB-UHFFFAOYSA-N
MW381.38 g/mol
LogP2.49
Rot. Bonds3

About 2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-6-fluorobenzonitrile

2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-6-fluorobenzonitrile (PubChem CID 9025341) has the molecular formula C17H14F3N3O2S and a molecular weight of 381.38 g/mol. Its IUPAC name is 2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-6-fluorobenzonitrile
PubChem CID9025341
Molecular FormulaC17H14F3N3O2S
Molecular Weight381.38 g/mol
Exact Mass381.08
IUPAC Name2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C17H14F3N3O2S/c18-13-3-2-6-16(12(13)11-21)22-7-9-23(10-8-22)26(24,25)17-14(19)4-1-5-15(17)20/h1-6H,7-10H2
InChIKeyYZLUTSHMLPSMGB-UHFFFAOYSA-N
XLogP2.49
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-6-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 9025126
2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-6-fluorobenzonitrile
CID 33482411
2-fluoro-6-piperazin-1-ylbenzonitrile;hydrochloride
CID 42935470
2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)benzonitrile
CID 47114120
2-fluoro-6-[4-(4-nitrophenyl)piperazin-1-yl]benzonitrile
CID 33482416
2-(8-azaspiro[4.5]decan-8-yl)-6-fluorobenzonitrile
CID 78997474
2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]imidazo[1,2-a]pyridine-3-carbonitrile
CID 133462995
2-[4-(dimethylamino)piperidin-1-yl]-6-fluorobenzonitrile
CID 78916048
1-(3-chlorophenyl)-4-(2,6-difluorophenyl)sulfonylpiperazine
CID 3846260
tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672
2-(3,5-dioxopiperazin-1-yl)-6-fluorobenzonitrile
CID 79512638
3-bromo-4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]benzoic acid
CID 166524177

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-6-fluorobenzonitrile?
The IUPAC name of 2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-6-fluorobenzonitrile (CID 9025341) is 2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-6-fluorobenzonitrile?
The canonical SMILES for 2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-6-fluorobenzonitrile is N#Cc1c(F)cccc1N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1.
What is the InChIKey of 2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-6-fluorobenzonitrile?
The InChIKey is YZLUTSHMLPSMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2S/c18-13-3-2-6-16(12(13)11-21)22-7-9-23(10-8-22)26(24,25)17-14(19)4-1-5-15(17)20/h1-6H,7-10H2.
What are the key properties of 2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-6-fluorobenzonitrile?
2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-6-fluorobenzonitrile has a molecular weight of 381.38 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-6-fluorobenzonitrile is sourced from PubChem (CID 9025341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).