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

C14H28F3IN4O2S — CID 109376354

IUPACN-ethyl-N'-(2-ethylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)CC)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C14H27F3N4O2S.HI/c1-4-18-13(19-6-11-24(22,23)5-2)21-9-7-20(8-10-21)12(3)14(15,16)17;/h12H,4-11H2,1-3H3,(H,18,19);1H
InChIKeyBIBNALHXQHDWIG-UHFFFAOYSA-N
MW500.37 g/mol
LogP1.57
Rot. Bonds6

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

N-ethyl-N'-(2-ethylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376354) has the molecular formula C14H28F3IN4O2S and a molecular weight of 500.37 g/mol. Its IUPAC name is N-ethyl-N'-(2-ethylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-(2-ethylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376354
Molecular FormulaC14H28F3IN4O2S
Molecular Weight500.37 g/mol
Exact Mass500.09
IUPAC NameN-ethyl-N'-(2-ethylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)CC)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C14H27F3N4O2S.HI/c1-4-18-13(19-6-11-24(22,23)5-2)21-9-7-20(8-10-21)12(3)14(15,16)17;/h12H,4-11H2,1-3H3,(H,18,19);1H
InChIKeyBIBNALHXQHDWIG-UHFFFAOYSA-N
XLogP1.57
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.37
LogP ≤ 51.57
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-ethylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-(2-ethylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376354) is N-ethyl-N'-(2-ethylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-(2-ethylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-(2-ethylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCS(=O)(=O)CC)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-ethyl-N'-(2-ethylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is BIBNALHXQHDWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N4O2S.HI/c1-4-18-13(19-6-11-24(22,23)5-2)21-9-7-20(8-10-21)12(3)14(15,16)17;/h12H,4-11H2,1-3H3,(H,18,19);1H.
What are the key properties of N-ethyl-N'-(2-ethylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-(2-ethylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 500.37 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(2-ethylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).