4-(2,5-difluorophenyl)-N-ethyl-N'-(2-methylsulfonylethyl)piperazine-1-carboximidamide

C16H24F2N4O2S — CID 109450547

IUPAC4-(2,5-difluorophenyl)-N-ethyl-N'-(2-methylsulfonylethyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCS(C)(=O)=O)N1CCN(c2cc(F)ccc2F)CC1
InChIInChI=1S/C16H24F2N4O2S/c1-3-19-16(20-6-11-25(2,23)24)22-9-7-21(8-10-22)15-12-13(17)4-5-14(15)18/h4-5,12H,3,6-11H2,1-2H3,(H,19,20)
InChIKeyVNKSUJITSIQWAW-UHFFFAOYSA-N
MW374.46 g/mol
LogP1.10
Rot. Bonds5

About 4-(2,5-difluorophenyl)-N-ethyl-N'-(2-methylsulfonylethyl)piperazine-1-carboximidamide

4-(2,5-difluorophenyl)-N-ethyl-N'-(2-methylsulfonylethyl)piperazine-1-carboximidamide (PubChem CID 109450547) has the molecular formula C16H24F2N4O2S and a molecular weight of 374.46 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-N-ethyl-N'-(2-methylsulfonylethyl)piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)-N-ethyl-N'-(2-methylsulfonylethyl)piperazine-1-carboximidamide
PubChem CID109450547
Molecular FormulaC16H24F2N4O2S
Molecular Weight374.46 g/mol
Exact Mass374.16
IUPAC Name4-(2,5-difluorophenyl)-N-ethyl-N'-(2-methylsulfonylethyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCS(C)(=O)=O)N1CCN(c2cc(F)ccc2F)CC1
InChIInChI=1S/C16H24F2N4O2S/c1-3-19-16(20-6-11-25(2,23)24)22-9-7-21(8-10-22)15-12-13(17)4-5-14(15)18/h4-5,12H,3,6-11H2,1-2H3,(H,19,20)
InChIKeyVNKSUJITSIQWAW-UHFFFAOYSA-N
XLogP1.10
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 51.10
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'}

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Related Compounds

4-(2,5-difluorophenyl)-N-ethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]piperazine-1-carboximidamide
CID 109450491
4-(2,5-difluorophenyl)-N-ethyl-N'-prop-2-ynylpiperazine-1-carboximidamide
CID 109451231
4-(2,5-difluorophenyl)-N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide
CID 109451249
N-ethyl-4-(2-methoxyphenyl)-N'-(2-methylsulfonylethyl)piperazine-1-carboximidamide
CID 111132845
N-ethyl-4-(2-fluorophenyl)-N'-(2-sulfamoylethyl)piperazine-1-carboximidamide
CID 111148489
N'-(2-benzylsulfinylethyl)-4-(2,5-difluorophenyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 109451216
4-(2,5-difluorophenyl)-N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
CID 109450545
4-(2,5-difluorophenyl)-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
CID 109450555
4-(2,5-difluorophenyl)-N-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 109450696
4-(2,5-difluorophenyl)-N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethylpiperazine-1-carboximidamide
CID 109450715
4-(2,5-difluorophenyl)-N'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N-ethylpiperazine-1-carboximidamide
CID 109451505
4-(2,5-difluorophenyl)-N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 109451054

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-N-ethyl-N'-(2-methylsulfonylethyl)piperazine-1-carboximidamide?
The IUPAC name of 4-(2,5-difluorophenyl)-N-ethyl-N'-(2-methylsulfonylethyl)piperazine-1-carboximidamide (CID 109450547) is 4-(2,5-difluorophenyl)-N-ethyl-N'-(2-methylsulfonylethyl)piperazine-1-carboximidamide.
What is the SMILES notation for 4-(2,5-difluorophenyl)-N-ethyl-N'-(2-methylsulfonylethyl)piperazine-1-carboximidamide?
The canonical SMILES for 4-(2,5-difluorophenyl)-N-ethyl-N'-(2-methylsulfonylethyl)piperazine-1-carboximidamide is CCN/C(=N\CCS(C)(=O)=O)N1CCN(c2cc(F)ccc2F)CC1.
What is the InChIKey of 4-(2,5-difluorophenyl)-N-ethyl-N'-(2-methylsulfonylethyl)piperazine-1-carboximidamide?
The InChIKey is VNKSUJITSIQWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N4O2S/c1-3-19-16(20-6-11-25(2,23)24)22-9-7-21(8-10-22)15-12-13(17)4-5-14(15)18/h4-5,12H,3,6-11H2,1-2H3,(H,19,20).
What are the key properties of 4-(2,5-difluorophenyl)-N-ethyl-N'-(2-methylsulfonylethyl)piperazine-1-carboximidamide?
4-(2,5-difluorophenyl)-N-ethyl-N'-(2-methylsulfonylethyl)piperazine-1-carboximidamide has a molecular weight of 374.46 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluorophenyl)-N-ethyl-N'-(2-methylsulfonylethyl)piperazine-1-carboximidamide is sourced from PubChem (CID 109450547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).