[4-[(E)-C-(4-chlorophenyl)-N-(ethoxycarbonylamino)carbonimidoyl]phenyl] trifluoromethanesulfonate

C17H14ClF3N2O5S — CID 13453148

IUPAC[4-[(E)-C-(4-chlorophenyl)-N-(ethoxycarbonylamino)carbonimidoyl]phenyl] trifluoromethanesulfonate
SMILESCCOC(=O)N/N=C(/c1ccc(Cl)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H14ClF3N2O5S/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,2H2,1H3,(H,23,24)/b22-15-
InChIKeyDNJDVEJHRCQUAQ-JCMHNJIXSA-N
MW450.82 g/mol
LogP4.07
Rot. Bonds6

About [4-[(E)-C-(4-chlorophenyl)-N-(ethoxycarbonylamino)carbonimidoyl]phenyl] trifluoromethanesulfonate

[4-[(E)-C-(4-chlorophenyl)-N-(ethoxycarbonylamino)carbonimidoyl]phenyl] trifluoromethanesulfonate (PubChem CID 13453148) has the molecular formula C17H14ClF3N2O5S and a molecular weight of 450.82 g/mol. Its IUPAC name is [4-[(E)-C-(4-chlorophenyl)-N-(ethoxycarbonylamino)carbonimidoyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(E)-C-(4-chlorophenyl)-N-(ethoxycarbonylamino)carbonimidoyl]phenyl] trifluoromethanesulfonate
PubChem CID13453148
Molecular FormulaC17H14ClF3N2O5S
Molecular Weight450.82 g/mol
Exact Mass450.03
IUPAC Name[4-[(E)-C-(4-chlorophenyl)-N-(ethoxycarbonylamino)carbonimidoyl]phenyl] trifluoromethanesulfonate
SMILESCCOC(=O)N/N=C(/c1ccc(Cl)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H14ClF3N2O5S/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,2H2,1H3,(H,23,24)/b22-15-
InChIKeyDNJDVEJHRCQUAQ-JCMHNJIXSA-N
XLogP4.07
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.82
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [4-[(E)-C-(4-chlorophenyl)-N-(ethoxycarbonylamino)carbonimidoyl]phenyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-C-(4-chlorophenyl)-N-(ethoxycarbonylamino)carbonimidoyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[(E)-C-(4-chlorophenyl)-N-(ethoxycarbonylamino)carbonimidoyl]phenyl] trifluoromethanesulfonate (CID 13453148) is [4-[(E)-C-(4-chlorophenyl)-N-(ethoxycarbonylamino)carbonimidoyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(E)-C-(4-chlorophenyl)-N-(ethoxycarbonylamino)carbonimidoyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(E)-C-(4-chlorophenyl)-N-(ethoxycarbonylamino)carbonimidoyl]phenyl] trifluoromethanesulfonate is CCOC(=O)N/N=C(/c1ccc(Cl)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-[(E)-C-(4-chlorophenyl)-N-(ethoxycarbonylamino)carbonimidoyl]phenyl] trifluoromethanesulfonate?
The InChIKey is DNJDVEJHRCQUAQ-JCMHNJIXSA-N. The full InChI is InChI=1S/C17H14ClF3N2O5S/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,2H2,1H3,(H,23,24)/b22-15-.
What are the key properties of [4-[(E)-C-(4-chlorophenyl)-N-(ethoxycarbonylamino)carbonimidoyl]phenyl] trifluoromethanesulfonate?
[4-[(E)-C-(4-chlorophenyl)-N-(ethoxycarbonylamino)carbonimidoyl]phenyl] trifluoromethanesulfonate has a molecular weight of 450.82 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-C-(4-chlorophenyl)-N-(ethoxycarbonylamino)carbonimidoyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 13453148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).