[4-[(Z)-C-(4-chlorophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbonimidoyl]phenyl] methanesulfonate

C16H12ClF3N2O4S — CID 134121609

IUPAC[4-[(Z)-C-(4-chlorophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbonimidoyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(/C(=N/NC(=O)C(F)(F)F)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H12ClF3N2O4S/c1-27(24,25)26-13-8-4-11(5-9-13)14(10-2-6-12(17)7-3-10)21-22-15(23)16(18,19)20/h2-9H,1H3,(H,22,23)/b21-14+
InChIKeyCPIUXXPSAFQWRW-KGENOOAVSA-N
MW420.80 g/mol
LogP3.11
Rot. Bonds5

About [4-[(Z)-C-(4-chlorophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbonimidoyl]phenyl] methanesulfonate

[4-[(Z)-C-(4-chlorophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbonimidoyl]phenyl] methanesulfonate (PubChem CID 134121609) has the molecular formula C16H12ClF3N2O4S and a molecular weight of 420.80 g/mol. Its IUPAC name is [4-[(Z)-C-(4-chlorophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbonimidoyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[(Z)-C-(4-chlorophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbonimidoyl]phenyl] methanesulfonate
PubChem CID134121609
Molecular FormulaC16H12ClF3N2O4S
Molecular Weight420.80 g/mol
Exact Mass420.02
IUPAC Name[4-[(Z)-C-(4-chlorophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbonimidoyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(/C(=N/NC(=O)C(F)(F)F)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H12ClF3N2O4S/c1-27(24,25)26-13-8-4-11(5-9-13)14(10-2-6-12(17)7-3-10)21-22-15(23)16(18,19)20/h2-9H,1H3,(H,22,23)/b21-14+
InChIKeyCPIUXXPSAFQWRW-KGENOOAVSA-N
XLogP3.11
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.80
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

butyl 2-[2-[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]hydrazinyl]-2-oxoacetate
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[4-[C-(4-chlorophenyl)-N-[[methyl(prop-2-enoxy)carbamoyl]amino]carbonimidoyl]phenyl] trifluoromethanesulfonate
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[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-[N-[acetyl(methylsulfonyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate
CID 139763669
(4-chlorophenyl) trifluoromethanesulfonate
CID 581424
(4-chlorophenyl) N-(2,2,3,3,4,4,4-heptafluorobutanoyl)sulfamate
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[4-[C-(4-chlorophenyl)-N-[cyanomethyl(ethoxycarbonyl)amino]carbonimidoyl]phenyl] methanesulfonate
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[4-[C-(4-chlorophenyl)-N-[ethoxycarbonyl(prop-2-enyl)amino]carbonimidoyl]phenyl] methanesulfonate
CID 54559039
4-chloro-N-[(Z)-1,1,1-trifluoropropan-2-ylideneamino]benzamide
CID 59956653
[4-[N-[acetyl(ethoxymethyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate
CID 54107050
N-[4-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2,2,2-trifluoroacetamide
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Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-C-(4-chlorophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbonimidoyl]phenyl] methanesulfonate?
The IUPAC name of [4-[(Z)-C-(4-chlorophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbonimidoyl]phenyl] methanesulfonate (CID 134121609) is [4-[(Z)-C-(4-chlorophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbonimidoyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[(Z)-C-(4-chlorophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbonimidoyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[(Z)-C-(4-chlorophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbonimidoyl]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(/C(=N/NC(=O)C(F)(F)F)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-[(Z)-C-(4-chlorophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbonimidoyl]phenyl] methanesulfonate?
The InChIKey is CPIUXXPSAFQWRW-KGENOOAVSA-N. The full InChI is InChI=1S/C16H12ClF3N2O4S/c1-27(24,25)26-13-8-4-11(5-9-13)14(10-2-6-12(17)7-3-10)21-22-15(23)16(18,19)20/h2-9H,1H3,(H,22,23)/b21-14+.
What are the key properties of [4-[(Z)-C-(4-chlorophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbonimidoyl]phenyl] methanesulfonate?
[4-[(Z)-C-(4-chlorophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbonimidoyl]phenyl] methanesulfonate has a molecular weight of 420.80 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-C-(4-chlorophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbonimidoyl]phenyl] methanesulfonate is sourced from PubChem (CID 134121609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).