2-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile

C18H18F2N3O2S+ — CID 8771546

IUPAC2-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1C[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C18H17F2N3O2S/c19-16-5-6-18(17(20)11-16)26(24,25)23-9-7-22(8-10-23)13-15-4-2-1-3-14(15)12-21/h1-6,11H,7-10,13H2/p+1
InChIKeyQBOSLIXQCCDOHK-UHFFFAOYSA-O
MW378.42 g/mol
LogP0.93
Rot. Bonds4

About 2-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile

2-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile (PubChem CID 8771546) has the molecular formula C18H18F2N3O2S+ and a molecular weight of 378.42 g/mol. Its IUPAC name is 2-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile
PubChem CID8771546
Molecular FormulaC18H18F2N3O2S+
Molecular Weight378.42 g/mol
Exact Mass378.11
IUPAC Name2-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1C[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C18H17F2N3O2S/c19-16-5-6-18(17(20)11-16)26(24,25)23-9-7-22(8-10-23)13-15-4-2-1-3-14(15)12-21/h1-6,11H,7-10,13H2/p+1
InChIKeyQBOSLIXQCCDOHK-UHFFFAOYSA-O
XLogP0.93
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8797199
1-(2,4-difluorophenyl)sulfonyl-4-(2-phenoxyethyl)piperazin-4-ium
CID 7223673
1-[(2-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium
CID 7028127
1-[(2-chlorophenyl)methyl]-4-(2-chlorophenyl)sulfonylpiperazin-1-ium
CID 9391389
2-[4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile
CID 9286719
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9286826
2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4,5-dimethylphenol
CID 2442648
1-benzyl-4-(2,4-difluorophenyl)sulfonylpiperazine
CID 19682650
1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 6981216
4-cyclopropylidene-1-(2,4-difluorophenyl)sulfonylpiperidine
CID 121187241
1-(2,4-difluorophenyl)sulfonyl-4-methylsulfonylpiperazine
CID 19684016
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 60673369

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile (CID 8771546) is 2-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile is N#Cc1ccccc1C[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of 2-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile?
The InChIKey is QBOSLIXQCCDOHK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17F2N3O2S/c19-16-5-6-18(17(20)11-16)26(24,25)23-9-7-22(8-10-23)13-15-4-2-1-3-14(15)12-21/h1-6,11H,7-10,13H2/p+1.
What are the key properties of 2-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile?
2-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile has a molecular weight of 378.42 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile is sourced from PubChem (CID 8771546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).