[4-[C-(4-chlorophenyl)-N-[cyanomethyl(ethoxycarbonyl)amino]carbonimidoyl]phenyl] trifluoromethanesulfonate

C19H15ClF3N3O5S — CID 54293982

IUPAC[4-[C-(4-chlorophenyl)-N-[cyanomethyl(ethoxycarbonyl)amino]carbonimidoyl]phenyl] trifluoromethanesulfonate
SMILESCCOC(=O)N(CC#N)N=C(c1ccc(Cl)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C19H15ClF3N3O5S/c1-2-30-18(27)26(12-11-24)25-17(13-3-7-15(20)8-4-13)14-5-9-16(10-6-14)31-32(28,29)19(21,22)23/h3-10H,2,12H2,1H3
InChIKeyRZMKKPUGELMXIB-UHFFFAOYSA-N
MW489.86 g/mol
LogP4.30
Rot. Bonds7

About [4-[C-(4-chlorophenyl)-N-[cyanomethyl(ethoxycarbonyl)amino]carbonimidoyl]phenyl] trifluoromethanesulfonate

[4-[C-(4-chlorophenyl)-N-[cyanomethyl(ethoxycarbonyl)amino]carbonimidoyl]phenyl] trifluoromethanesulfonate (PubChem CID 54293982) has the molecular formula C19H15ClF3N3O5S and a molecular weight of 489.86 g/mol. Its IUPAC name is [4-[C-(4-chlorophenyl)-N-[cyanomethyl(ethoxycarbonyl)amino]carbonimidoyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[C-(4-chlorophenyl)-N-[cyanomethyl(ethoxycarbonyl)amino]carbonimidoyl]phenyl] trifluoromethanesulfonate
PubChem CID54293982
Molecular FormulaC19H15ClF3N3O5S
Molecular Weight489.86 g/mol
Exact Mass489.04
IUPAC Name[4-[C-(4-chlorophenyl)-N-[cyanomethyl(ethoxycarbonyl)amino]carbonimidoyl]phenyl] trifluoromethanesulfonate
SMILESCCOC(=O)N(CC#N)N=C(c1ccc(Cl)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C19H15ClF3N3O5S/c1-2-30-18(27)26(12-11-24)25-17(13-3-7-15(20)8-4-13)14-5-9-16(10-6-14)31-32(28,29)19(21,22)23/h3-10H,2,12H2,1H3
InChIKeyRZMKKPUGELMXIB-UHFFFAOYSA-N
XLogP4.30
TPSA109.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.86
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[C-(4-chlorophenyl)-N-[cyanomethyl(ethoxycarbonyl)amino]carbonimidoyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[C-(4-chlorophenyl)-N-[cyanomethyl(ethoxycarbonyl)amino]carbonimidoyl]phenyl] trifluoromethanesulfonate (CID 54293982) is [4-[C-(4-chlorophenyl)-N-[cyanomethyl(ethoxycarbonyl)amino]carbonimidoyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[C-(4-chlorophenyl)-N-[cyanomethyl(ethoxycarbonyl)amino]carbonimidoyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[C-(4-chlorophenyl)-N-[cyanomethyl(ethoxycarbonyl)amino]carbonimidoyl]phenyl] trifluoromethanesulfonate is CCOC(=O)N(CC#N)N=C(c1ccc(Cl)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-[C-(4-chlorophenyl)-N-[cyanomethyl(ethoxycarbonyl)amino]carbonimidoyl]phenyl] trifluoromethanesulfonate?
The InChIKey is RZMKKPUGELMXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O5S/c1-2-30-18(27)26(12-11-24)25-17(13-3-7-15(20)8-4-13)14-5-9-16(10-6-14)31-32(28,29)19(21,22)23/h3-10H,2,12H2,1H3.
What are the key properties of [4-[C-(4-chlorophenyl)-N-[cyanomethyl(ethoxycarbonyl)amino]carbonimidoyl]phenyl] trifluoromethanesulfonate?
[4-[C-(4-chlorophenyl)-N-[cyanomethyl(ethoxycarbonyl)amino]carbonimidoyl]phenyl] trifluoromethanesulfonate has a molecular weight of 489.86 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[C-(4-chlorophenyl)-N-[cyanomethyl(ethoxycarbonyl)amino]carbonimidoyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 54293982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).