[4-[N-[acetyl(ethoxymethyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate

C19H18ClF3N2O5S — CID 54107050

IUPAC[4-[N-[acetyl(ethoxymethyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate
SMILESCCOCN(N=C(c1ccc(Cl)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1)C(C)=O
InChIInChI=1S/C19H18ClF3N2O5S/c1-3-29-12-25(13(2)26)24-18(14-4-8-16(20)9-5-14)15-6-10-17(11-7-15)30-31(27,28)19(21,22)23/h4-11H,3,12H2,1-2H3
InChIKeyNELZLXPPOGEMBN-UHFFFAOYSA-N
MW478.88 g/mol
LogP4.16
Rot. Bonds8

About [4-[N-[acetyl(ethoxymethyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate

[4-[N-[acetyl(ethoxymethyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate (PubChem CID 54107050) has the molecular formula C19H18ClF3N2O5S and a molecular weight of 478.88 g/mol. Its IUPAC name is [4-[N-[acetyl(ethoxymethyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[N-[acetyl(ethoxymethyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate
PubChem CID54107050
Molecular FormulaC19H18ClF3N2O5S
Molecular Weight478.88 g/mol
Exact Mass478.06
IUPAC Name[4-[N-[acetyl(ethoxymethyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate
SMILESCCOCN(N=C(c1ccc(Cl)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1)C(C)=O
InChIInChI=1S/C19H18ClF3N2O5S/c1-3-29-12-25(13(2)26)24-18(14-4-8-16(20)9-5-14)15-6-10-17(11-7-15)30-31(27,28)19(21,22)23/h4-11H,3,12H2,1-2H3
InChIKeyNELZLXPPOGEMBN-UHFFFAOYSA-N
XLogP4.16
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.88
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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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Related Compounds

[4-[N-[acetyl(methylsulfonyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate
CID 139763669
(4-chlorophenyl) trifluoromethanesulfonate
CID 581424
butyl 2-[2-[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]hydrazinyl]-2-oxoacetate
CID 139759334
[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-[C-(4-chlorophenyl)-N-[cyanomethyl(ethoxycarbonyl)amino]carbonimidoyl]phenyl] methanesulfonate
CID 54458381
[4-[C-(4-chlorophenyl)-N-[ethoxycarbonyl(prop-2-enyl)amino]carbonimidoyl]phenyl] methanesulfonate
CID 54559039
[4-[C-(4-chlorophenyl)-N-[[methyl(prop-2-enoxy)carbamoyl]amino]carbonimidoyl]phenyl] trifluoromethanesulfonate
CID 57235019
N,N-dimethylmethanamine;4-(trifluoromethylsulfonyloxy)benzoic acid
CID 173103797
[4-[1,2-bis(4-chlorophenyl)-2-oxoethyl]phenyl] trifluoromethanesulfonate
CID 11363822
[4-[(Z)-C-(4-chlorophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbonimidoyl]phenyl] methanesulfonate
CID 134121609
[4-[1-(4-chlorophenyl)-2-(ethoxycarbonylhydrazinylidene)-2-phenylethyl]phenyl] trifluoromethanesulfonate
CID 139990964
[4-(phenylmethoxymethyl)phenyl] trifluoromethanesulfonate
CID 122380140

Frequently Asked Questions

What is the IUPAC name of [4-[N-[acetyl(ethoxymethyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[N-[acetyl(ethoxymethyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate (CID 54107050) is [4-[N-[acetyl(ethoxymethyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[N-[acetyl(ethoxymethyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[N-[acetyl(ethoxymethyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate is CCOCN(N=C(c1ccc(Cl)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1)C(C)=O.
What is the InChIKey of [4-[N-[acetyl(ethoxymethyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate?
The InChIKey is NELZLXPPOGEMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O5S/c1-3-29-12-25(13(2)26)24-18(14-4-8-16(20)9-5-14)15-6-10-17(11-7-15)30-31(27,28)19(21,22)23/h4-11H,3,12H2,1-2H3.
What are the key properties of [4-[N-[acetyl(ethoxymethyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate?
[4-[N-[acetyl(ethoxymethyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate has a molecular weight of 478.88 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-[acetyl(ethoxymethyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 54107050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).