ethyl-dimethyl-[(trifluoromethylsulfonylamino)methyl]azanium

C6H14F3N2O2S+ — CID 157046027

IUPACethyl-dimethyl-[(trifluoromethylsulfonylamino)methyl]azanium
SMILESCC[N+](C)(C)CNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H14F3N2O2S/c1-4-11(2,3)5-10-14(12,13)6(7,8)9/h10H,4-5H2,1-3H3/q+1
InChIKeyCAWLKHJQRLTHTH-UHFFFAOYSA-N
MW235.25 g/mol
LogP0.48
Rot. Bonds4

About ethyl-dimethyl-[(trifluoromethylsulfonylamino)methyl]azanium

ethyl-dimethyl-[(trifluoromethylsulfonylamino)methyl]azanium (PubChem CID 157046027) has the molecular formula C6H14F3N2O2S+ and a molecular weight of 235.25 g/mol. Its IUPAC name is ethyl-dimethyl-[(trifluoromethylsulfonylamino)methyl]azanium.

Molecular Properties

Compound Nameethyl-dimethyl-[(trifluoromethylsulfonylamino)methyl]azanium
PubChem CID157046027
Molecular FormulaC6H14F3N2O2S+
Molecular Weight235.25 g/mol
Exact Mass235.07
IUPAC Nameethyl-dimethyl-[(trifluoromethylsulfonylamino)methyl]azanium
SMILESCC[N+](C)(C)CNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H14F3N2O2S/c1-4-11(2,3)5-10-14(12,13)6(7,8)9/h10H,4-5H2,1-3H3/q+1
InChIKeyCAWLKHJQRLTHTH-UHFFFAOYSA-N
XLogP0.48
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 50.48
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 ethyl-dimethyl-[(trifluoromethylsulfonylamino)methyl]azanium?
The IUPAC name of ethyl-dimethyl-[(trifluoromethylsulfonylamino)methyl]azanium (CID 157046027) is ethyl-dimethyl-[(trifluoromethylsulfonylamino)methyl]azanium.
What is the SMILES notation for ethyl-dimethyl-[(trifluoromethylsulfonylamino)methyl]azanium?
The canonical SMILES for ethyl-dimethyl-[(trifluoromethylsulfonylamino)methyl]azanium is CC[N+](C)(C)CNS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl-dimethyl-[(trifluoromethylsulfonylamino)methyl]azanium?
The InChIKey is CAWLKHJQRLTHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14F3N2O2S/c1-4-11(2,3)5-10-14(12,13)6(7,8)9/h10H,4-5H2,1-3H3/q+1.
What are the key properties of ethyl-dimethyl-[(trifluoromethylsulfonylamino)methyl]azanium?
ethyl-dimethyl-[(trifluoromethylsulfonylamino)methyl]azanium has a molecular weight of 235.25 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-[(trifluoromethylsulfonylamino)methyl]azanium is sourced from PubChem (CID 157046027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).