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

C16H33F3IN5O2S — CID 109376776

IUPACN'-[2-(diethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)N(CC)CC)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H32F3N5O2S.HI/c1-5-20-15(21-8-13-27(25,26)24(6-2)7-3)23-11-9-22(10-12-23)14(4)16(17,18)19;/h14H,5-13H2,1-4H3,(H,20,21);1H
InChIKeyJPGXSDQEBVPGLX-UHFFFAOYSA-N
MW543.44 g/mol
LogP1.81
Rot. Bonds8

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

N'-[2-(diethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376776) has the molecular formula C16H33F3IN5O2S and a molecular weight of 543.44 g/mol. Its IUPAC name is N'-[2-(diethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(diethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376776
Molecular FormulaC16H33F3IN5O2S
Molecular Weight543.44 g/mol
Exact Mass543.14
IUPAC NameN'-[2-(diethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)N(CC)CC)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H32F3N5O2S.HI/c1-5-20-15(21-8-13-27(25,26)24(6-2)7-3)23-11-9-22(10-12-23)14(4)16(17,18)19;/h14H,5-13H2,1-4H3,(H,20,21);1H
InChIKeyJPGXSDQEBVPGLX-UHFFFAOYSA-N
XLogP1.81
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.44
LogP ≤ 51.81
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'-[2-(diethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(diethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376776) is N'-[2-(diethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(diethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(diethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCS(=O)(=O)N(CC)CC)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N'-[2-(diethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is JPGXSDQEBVPGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32F3N5O2S.HI/c1-5-20-15(21-8-13-27(25,26)24(6-2)7-3)23-11-9-22(10-12-23)14(4)16(17,18)19;/h14H,5-13H2,1-4H3,(H,20,21);1H.
What are the key properties of N'-[2-(diethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-[2-(diethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 543.44 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(diethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).