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

C13H27F3IN5O2S — CID 109376322

IUPACN-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCNS(C)(=O)=O)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C13H26F3N5O2S.HI/c1-4-17-12(18-5-6-19-24(3,22)23)21-9-7-20(8-10-21)11(2)13(14,15)16;/h11,19H,4-10H2,1-3H3,(H,17,18);1H
InChIKeyVDKOZFFFFUZXHK-UHFFFAOYSA-N
MW501.36 g/mol
LogP0.69
Rot. Bonds6

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

N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376322) has the molecular formula C13H27F3IN5O2S and a molecular weight of 501.36 g/mol. Its IUPAC name is N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376322
Molecular FormulaC13H27F3IN5O2S
Molecular Weight501.36 g/mol
Exact Mass501.09
IUPAC NameN-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCNS(C)(=O)=O)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C13H26F3N5O2S.HI/c1-4-17-12(18-5-6-19-24(3,22)23)21-9-7-20(8-10-21)11(2)13(14,15)16;/h11,19H,4-10H2,1-3H3,(H,17,18);1H
InChIKeyVDKOZFFFFUZXHK-UHFFFAOYSA-N
XLogP0.69
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.36
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(methanesulfonamido)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376322) is N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCNS(C)(=O)=O)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is VDKOZFFFFUZXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26F3N5O2S.HI/c1-4-17-12(18-5-6-19-24(3,22)23)21-9-7-20(8-10-21)11(2)13(14,15)16;/h11,19H,4-10H2,1-3H3,(H,17,18);1H.
What are the key properties of N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 501.36 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).