diethyl-methyl-[(trifluoromethylsulfonylamino)methyl]azanium

C7H16F3N2O2S+ — CID 163575180

IUPACdiethyl-methyl-[(trifluoromethylsulfonylamino)methyl]azanium
SMILESCC[N+](C)(CC)CNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H16F3N2O2S/c1-4-12(3,5-2)6-11-15(13,14)7(8,9)10/h11H,4-6H2,1-3H3/q+1
InChIKeyKTBQZYQXTWSAGN-UHFFFAOYSA-N
MW249.28 g/mol
LogP0.87
Rot. Bonds5

About diethyl-methyl-[(trifluoromethylsulfonylamino)methyl]azanium

diethyl-methyl-[(trifluoromethylsulfonylamino)methyl]azanium (PubChem CID 163575180) has the molecular formula C7H16F3N2O2S+ and a molecular weight of 249.28 g/mol. Its IUPAC name is diethyl-methyl-[(trifluoromethylsulfonylamino)methyl]azanium.

Molecular Properties

Compound Namediethyl-methyl-[(trifluoromethylsulfonylamino)methyl]azanium
PubChem CID163575180
Molecular FormulaC7H16F3N2O2S+
Molecular Weight249.28 g/mol
Exact Mass249.09
IUPAC Namediethyl-methyl-[(trifluoromethylsulfonylamino)methyl]azanium
SMILESCC[N+](C)(CC)CNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H16F3N2O2S/c1-4-12(3,5-2)6-11-15(13,14)7(8,9)10/h11H,4-6H2,1-3H3/q+1
InChIKeyKTBQZYQXTWSAGN-UHFFFAOYSA-N
XLogP0.87
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl-methyl-[(trifluoromethylsulfonylamino)methyl]azanium?
The IUPAC name of diethyl-methyl-[(trifluoromethylsulfonylamino)methyl]azanium (CID 163575180) is diethyl-methyl-[(trifluoromethylsulfonylamino)methyl]azanium.
What is the SMILES notation for diethyl-methyl-[(trifluoromethylsulfonylamino)methyl]azanium?
The canonical SMILES for diethyl-methyl-[(trifluoromethylsulfonylamino)methyl]azanium is CC[N+](C)(CC)CNS(=O)(=O)C(F)(F)F.
What is the InChIKey of diethyl-methyl-[(trifluoromethylsulfonylamino)methyl]azanium?
The InChIKey is KTBQZYQXTWSAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16F3N2O2S/c1-4-12(3,5-2)6-11-15(13,14)7(8,9)10/h11H,4-6H2,1-3H3/q+1.
What are the key properties of diethyl-methyl-[(trifluoromethylsulfonylamino)methyl]azanium?
diethyl-methyl-[(trifluoromethylsulfonylamino)methyl]azanium has a molecular weight of 249.28 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-[(trifluoromethylsulfonylamino)methyl]azanium is sourced from PubChem (CID 163575180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).