(E)-1-(4-ethoxyphenyl)-2,2,2-trifluoro-N-(piperidin-1-ylsulfonylmethylsulfanyloxyperoxy)ethanimine

C16H21F3N2O6S2 — CID 91045554

IUPAC(E)-1-(4-ethoxyphenyl)-2,2,2-trifluoro-N-(piperidin-1-ylsulfonylmethylsulfanyloxyperoxy)ethanimine
SMILESCCOc1ccc(/C(=N\OOOSCS(=O)(=O)N2CCCCC2)C(F)(F)F)cc1
InChIInChI=1S/C16H21F3N2O6S2/c1-2-24-14-8-6-13(7-9-14)15(16(17,18)19)20-25-26-27-28-12-29(22,23)21-10-4-3-5-11-21/h6-9H,2-5,10-12H2,1H3/b20-15+
InChIKeyFUGVEVIIUVWXJX-HMMYKYKNSA-N
MW458.48 g/mol
LogP3.65
Rot. Bonds10

About (E)-1-(4-ethoxyphenyl)-2,2,2-trifluoro-N-(piperidin-1-ylsulfonylmethylsulfanyloxyperoxy)ethanimine

(E)-1-(4-ethoxyphenyl)-2,2,2-trifluoro-N-(piperidin-1-ylsulfonylmethylsulfanyloxyperoxy)ethanimine (PubChem CID 91045554) has the molecular formula C16H21F3N2O6S2 and a molecular weight of 458.48 g/mol. Its IUPAC name is (E)-1-(4-ethoxyphenyl)-2,2,2-trifluoro-N-(piperidin-1-ylsulfonylmethylsulfanyloxyperoxy)ethanimine.

Molecular Properties

Compound Name(E)-1-(4-ethoxyphenyl)-2,2,2-trifluoro-N-(piperidin-1-ylsulfonylmethylsulfanyloxyperoxy)ethanimine
PubChem CID91045554
Molecular FormulaC16H21F3N2O6S2
Molecular Weight458.48 g/mol
Exact Mass458.08
IUPAC Name(E)-1-(4-ethoxyphenyl)-2,2,2-trifluoro-N-(piperidin-1-ylsulfonylmethylsulfanyloxyperoxy)ethanimine
SMILESCCOc1ccc(/C(=N\OOOSCS(=O)(=O)N2CCCCC2)C(F)(F)F)cc1
InChIInChI=1S/C16H21F3N2O6S2/c1-2-24-14-8-6-13(7-9-14)15(16(17,18)19)20-25-26-27-28-12-29(22,23)21-10-4-3-5-11-21/h6-9H,2-5,10-12H2,1H3/b20-15+
InChIKeyFUGVEVIIUVWXJX-HMMYKYKNSA-N
XLogP3.65
TPSA86.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-ethoxyphenyl)-2,2,2-trifluoro-N-(piperidin-1-ylsulfonylmethylsulfanyloxyperoxy)ethanimine?
The IUPAC name of (E)-1-(4-ethoxyphenyl)-2,2,2-trifluoro-N-(piperidin-1-ylsulfonylmethylsulfanyloxyperoxy)ethanimine (CID 91045554) is (E)-1-(4-ethoxyphenyl)-2,2,2-trifluoro-N-(piperidin-1-ylsulfonylmethylsulfanyloxyperoxy)ethanimine.
What is the SMILES notation for (E)-1-(4-ethoxyphenyl)-2,2,2-trifluoro-N-(piperidin-1-ylsulfonylmethylsulfanyloxyperoxy)ethanimine?
The canonical SMILES for (E)-1-(4-ethoxyphenyl)-2,2,2-trifluoro-N-(piperidin-1-ylsulfonylmethylsulfanyloxyperoxy)ethanimine is CCOc1ccc(/C(=N\OOOSCS(=O)(=O)N2CCCCC2)C(F)(F)F)cc1.
What is the InChIKey of (E)-1-(4-ethoxyphenyl)-2,2,2-trifluoro-N-(piperidin-1-ylsulfonylmethylsulfanyloxyperoxy)ethanimine?
The InChIKey is FUGVEVIIUVWXJX-HMMYKYKNSA-N. The full InChI is InChI=1S/C16H21F3N2O6S2/c1-2-24-14-8-6-13(7-9-14)15(16(17,18)19)20-25-26-27-28-12-29(22,23)21-10-4-3-5-11-21/h6-9H,2-5,10-12H2,1H3/b20-15+.
What are the key properties of (E)-1-(4-ethoxyphenyl)-2,2,2-trifluoro-N-(piperidin-1-ylsulfonylmethylsulfanyloxyperoxy)ethanimine?
(E)-1-(4-ethoxyphenyl)-2,2,2-trifluoro-N-(piperidin-1-ylsulfonylmethylsulfanyloxyperoxy)ethanimine has a molecular weight of 458.48 g/mol, XLogP of 3.65, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-ethoxyphenyl)-2,2,2-trifluoro-N-(piperidin-1-ylsulfonylmethylsulfanyloxyperoxy)ethanimine is sourced from PubChem (CID 91045554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).