[4-[C-(4-chlorophenyl)-N-[[methyl(prop-2-enoxy)carbamoyl]amino]carbonimidoyl]phenyl] trifluoromethanesulfonate

C19H17ClF3N3O5S — CID 57235019

IUPAC[4-[C-(4-chlorophenyl)-N-[[methyl(prop-2-enoxy)carbamoyl]amino]carbonimidoyl]phenyl] trifluoromethanesulfonate
SMILESC=CCON(C)C(=O)NN=C(c1ccc(Cl)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C19H17ClF3N3O5S/c1-3-12-30-26(2)18(27)25-24-17(13-4-8-15(20)9-5-13)14-6-10-16(11-7-14)31-32(28,29)19(21,22)23/h3-11H,1,12H2,2H3,(H,25,27)
InChIKeyOHJCNBDNSSQFQD-UHFFFAOYSA-N
MW491.88 g/mol
LogP4.08
Rot. Bonds8

About [4-[C-(4-chlorophenyl)-N-[[methyl(prop-2-enoxy)carbamoyl]amino]carbonimidoyl]phenyl] trifluoromethanesulfonate

[4-[C-(4-chlorophenyl)-N-[[methyl(prop-2-enoxy)carbamoyl]amino]carbonimidoyl]phenyl] trifluoromethanesulfonate (PubChem CID 57235019) has the molecular formula C19H17ClF3N3O5S and a molecular weight of 491.88 g/mol. Its IUPAC name is [4-[C-(4-chlorophenyl)-N-[[methyl(prop-2-enoxy)carbamoyl]amino]carbonimidoyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[C-(4-chlorophenyl)-N-[[methyl(prop-2-enoxy)carbamoyl]amino]carbonimidoyl]phenyl] trifluoromethanesulfonate
PubChem CID57235019
Molecular FormulaC19H17ClF3N3O5S
Molecular Weight491.88 g/mol
Exact Mass491.05
IUPAC Name[4-[C-(4-chlorophenyl)-N-[[methyl(prop-2-enoxy)carbamoyl]amino]carbonimidoyl]phenyl] trifluoromethanesulfonate
SMILESC=CCON(C)C(=O)NN=C(c1ccc(Cl)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C19H17ClF3N3O5S/c1-3-12-30-26(2)18(27)25-24-17(13-4-8-15(20)9-5-13)14-6-10-16(11-7-14)31-32(28,29)19(21,22)23/h3-11H,1,12H2,2H3,(H,25,27)
InChIKeyOHJCNBDNSSQFQD-UHFFFAOYSA-N
XLogP4.08
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.88
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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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Related Compounds

butyl 2-[2-[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]hydrazinyl]-2-oxoacetate
CID 139759334
[4-[(Z)-C-(4-chlorophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbonimidoyl]phenyl] methanesulfonate
CID 134121609
[4-[(E)-C-(4-chlorophenyl)-N-[[2-(ethylamino)-2-oxoacetyl]amino]carbonimidoyl]phenyl] trifluoromethanesulfonate;[4-[(E)-C-(4-chlorophenyl)-N-(2-oxopropanoylamino)carbonimidoyl]phenyl] trifluoromethanesulfonate;ethanamine
CID 172963008
(4-chlorophenyl) trifluoromethanesulfonate
CID 581424
[4-[N-[acetyl(methylsulfonyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate
CID 139763669
[4-[N-[acetyl(ethoxymethyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate
CID 54107050
N,N-dimethylmethanamine;4-(trifluoromethylsulfonyloxy)benzoic acid
CID 173103797
[4-[1,2-bis(4-chlorophenyl)-2-oxoethyl]phenyl] trifluoromethanesulfonate
CID 11363822
[4-[1-(4-chlorophenyl)-2-(ethoxycarbonylhydrazinylidene)-2-phenylethyl]phenyl] trifluoromethanesulfonate
CID 139990964
[4-[C-(4-chlorophenyl)-N-[ethoxycarbonyl(prop-2-enyl)amino]carbonimidoyl]phenyl] methanesulfonate
CID 54559039
[4-[C-(4-fluorophenyl)-N-[1-[methoxy(methyl)amino]ethylideneamino]carbonimidoyl]phenyl] trifluoromethanesulfonate
CID 56993367
N-[(4-chlorophenoxy)-oxo-(trifluoromethyl)-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide
CID 23627142

Frequently Asked Questions

What is the IUPAC name of [4-[C-(4-chlorophenyl)-N-[[methyl(prop-2-enoxy)carbamoyl]amino]carbonimidoyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[C-(4-chlorophenyl)-N-[[methyl(prop-2-enoxy)carbamoyl]amino]carbonimidoyl]phenyl] trifluoromethanesulfonate (CID 57235019) is [4-[C-(4-chlorophenyl)-N-[[methyl(prop-2-enoxy)carbamoyl]amino]carbonimidoyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[C-(4-chlorophenyl)-N-[[methyl(prop-2-enoxy)carbamoyl]amino]carbonimidoyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[C-(4-chlorophenyl)-N-[[methyl(prop-2-enoxy)carbamoyl]amino]carbonimidoyl]phenyl] trifluoromethanesulfonate is C=CCON(C)C(=O)NN=C(c1ccc(Cl)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-[C-(4-chlorophenyl)-N-[[methyl(prop-2-enoxy)carbamoyl]amino]carbonimidoyl]phenyl] trifluoromethanesulfonate?
The InChIKey is OHJCNBDNSSQFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3O5S/c1-3-12-30-26(2)18(27)25-24-17(13-4-8-15(20)9-5-13)14-6-10-16(11-7-14)31-32(28,29)19(21,22)23/h3-11H,1,12H2,2H3,(H,25,27).
What are the key properties of [4-[C-(4-chlorophenyl)-N-[[methyl(prop-2-enoxy)carbamoyl]amino]carbonimidoyl]phenyl] trifluoromethanesulfonate?
[4-[C-(4-chlorophenyl)-N-[[methyl(prop-2-enoxy)carbamoyl]amino]carbonimidoyl]phenyl] trifluoromethanesulfonate has a molecular weight of 491.88 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[C-(4-chlorophenyl)-N-[[methyl(prop-2-enoxy)carbamoyl]amino]carbonimidoyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 57235019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).