N-ethyl-N'-(2-methylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C13H26F3IN4O2S — CID 109376410

IUPACN-ethyl-N'-(2-methylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCS(C)(=O)=O)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C13H25F3N4O2S.HI/c1-4-17-12(18-5-10-23(3,21)22)20-8-6-19(7-9-20)11(2)13(14,15)16;/h11H,4-10H2,1-3H3,(H,17,18);1H
InChIKeyJGUFLHMYOCRDJU-UHFFFAOYSA-N
MW486.34 g/mol
LogP1.18
Rot. Bonds5

About N-ethyl-N'-(2-methylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-(2-methylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376410) has the molecular formula C13H26F3IN4O2S and a molecular weight of 486.34 g/mol. Its IUPAC name is N-ethyl-N'-(2-methylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-(2-methylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376410
Molecular FormulaC13H26F3IN4O2S
Molecular Weight486.34 g/mol
Exact Mass486.08
IUPAC NameN-ethyl-N'-(2-methylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCS(C)(=O)=O)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C13H25F3N4O2S.HI/c1-4-17-12(18-5-10-23(3,21)22)20-8-6-19(7-9-20)11(2)13(14,15)16;/h11H,4-10H2,1-3H3,(H,17,18);1H
InChIKeyJGUFLHMYOCRDJU-UHFFFAOYSA-N
XLogP1.18
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.34
LogP ≤ 51.18
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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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(2-methylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-(2-methylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376410) is N-ethyl-N'-(2-methylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-(2-methylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-(2-methylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCS(C)(=O)=O)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-ethyl-N'-(2-methylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is JGUFLHMYOCRDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N4O2S.HI/c1-4-17-12(18-5-10-23(3,21)22)20-8-6-19(7-9-20)11(2)13(14,15)16;/h11H,4-10H2,1-3H3,(H,17,18);1H.
What are the key properties of N-ethyl-N'-(2-methylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-(2-methylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 486.34 g/mol, XLogP of 1.18, 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-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).