N-ethyl-N'-(2-methylsulfonylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide

C17H26F3IN4O2S — CID 111233954

IUPACN-ethyl-N'-(2-methylsulfonylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCS(C)(=O)=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.I
InChIInChI=1S/C17H25F3N4O2S.HI/c1-3-21-16(22-7-12-27(2,25)26)24-10-8-23(9-11-24)15-6-4-5-14(13-15)17(18,19)20;/h4-6,13H,3,7-12H2,1-2H3,(H,21,22);1H
InChIKeyIFILZAFDXFKMII-UHFFFAOYSA-N
MW534.39 g/mol
LogP2.46
Rot. Bonds5

About N-ethyl-N'-(2-methylsulfonylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-(2-methylsulfonylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111233954) has the molecular formula C17H26F3IN4O2S and a molecular weight of 534.39 g/mol. Its IUPAC name is N-ethyl-N'-(2-methylsulfonylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-(2-methylsulfonylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111233954
Molecular FormulaC17H26F3IN4O2S
Molecular Weight534.39 g/mol
Exact Mass534.08
IUPAC NameN-ethyl-N'-(2-methylsulfonylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCS(C)(=O)=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.I
InChIInChI=1S/C17H25F3N4O2S.HI/c1-3-21-16(22-7-12-27(2,25)26)24-10-8-23(9-11-24)15-6-4-5-14(13-15)17(18,19)20;/h4-6,13H,3,7-12H2,1-2H3,(H,21,22);1H
InChIKeyIFILZAFDXFKMII-UHFFFAOYSA-N
XLogP2.46
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234156
N-[2-[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide
CID 111233927
N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234188
N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234138
N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
CID 111513028
N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234094
N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234140
N-ethyl-4-[3-(trifluoromethyl)phenyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111233989
3-[[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]methyl]benzamide
CID 111234077
N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234200
N-ethyl-N'-(2-methylsulfonylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205577
N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234166

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(2-methylsulfonylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-(2-methylsulfonylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide (CID 111233954) is N-ethyl-N'-(2-methylsulfonylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-(2-methylsulfonylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-(2-methylsulfonylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCS(C)(=O)=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.I.
What is the InChIKey of N-ethyl-N'-(2-methylsulfonylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is IFILZAFDXFKMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O2S.HI/c1-3-21-16(22-7-12-27(2,25)26)24-10-8-23(9-11-24)15-6-4-5-14(13-15)17(18,19)20;/h4-6,13H,3,7-12H2,1-2H3,(H,21,22);1H.
What are the key properties of N-ethyl-N'-(2-methylsulfonylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-(2-methylsulfonylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 534.39 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(2-methylsulfonylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111233954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).