amino-[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]-ethoxycarbonylazanium

C17H15ClF3N2O5S+ — CID 54444052

IUPACamino-[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]-ethoxycarbonylazanium
SMILESCCOC(=O)[N+](N)=C(c1ccc(Cl)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H15ClF3N2O5S/c1-2-27-16(24)23(22)15(11-3-7-13(18)8-4-11)12-5-9-14(10-6-12)28-29(25,26)17(19,20)21/h3-10H,2,22H2,1H3/q+1
InChIKeyDIDZYEAAOCNQBG-UHFFFAOYSA-N
MW451.83 g/mol
LogP3.45
Rot. Bonds5

About amino-[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]-ethoxycarbonylazanium

amino-[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]-ethoxycarbonylazanium (PubChem CID 54444052) has the molecular formula C17H15ClF3N2O5S+ and a molecular weight of 451.83 g/mol. Its IUPAC name is amino-[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]-ethoxycarbonylazanium.

Molecular Properties

Compound Nameamino-[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]-ethoxycarbonylazanium
PubChem CID54444052
Molecular FormulaC17H15ClF3N2O5S+
Molecular Weight451.83 g/mol
Exact Mass451.03
IUPAC Nameamino-[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]-ethoxycarbonylazanium
SMILESCCOC(=O)[N+](N)=C(c1ccc(Cl)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H15ClF3N2O5S/c1-2-27-16(24)23(22)15(11-3-7-13(18)8-4-11)12-5-9-14(10-6-12)28-29(25,26)17(19,20)21/h3-10H,2,22H2,1H3/q+1
InChIKeyDIDZYEAAOCNQBG-UHFFFAOYSA-N
XLogP3.45
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.83
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino-[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]-ethoxycarbonylazanium?
The IUPAC name of amino-[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]-ethoxycarbonylazanium (CID 54444052) is amino-[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]-ethoxycarbonylazanium.
What is the SMILES notation for amino-[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]-ethoxycarbonylazanium?
The canonical SMILES for amino-[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]-ethoxycarbonylazanium is CCOC(=O)[N+](N)=C(c1ccc(Cl)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of amino-[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]-ethoxycarbonylazanium?
The InChIKey is DIDZYEAAOCNQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N2O5S/c1-2-27-16(24)23(22)15(11-3-7-13(18)8-4-11)12-5-9-14(10-6-12)28-29(25,26)17(19,20)21/h3-10H,2,22H2,1H3/q+1.
What are the key properties of amino-[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]-ethoxycarbonylazanium?
amino-[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]-ethoxycarbonylazanium has a molecular weight of 451.83 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]-ethoxycarbonylazanium is sourced from PubChem (CID 54444052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).