[(E)-1-[(Z)-1-(2-chloro-4-fluoro-N,3-dimethylanilino)ethylideneamino]-2-methyl-3-oxoprop-1-enyl] 4-methylbenzenesulfonate

C21H22ClFN2O4S — CID 155204224

IUPAC[(E)-1-[(Z)-1-(2-chloro-4-fluoro-N,3-dimethylanilino)ethylideneamino]-2-methyl-3-oxoprop-1-enyl] 4-methylbenzenesulfonate
SMILESC/C(=N/C(OS(=O)(=O)c1ccc(C)cc1)=C(/C)C=O)N(C)c1ccc(F)c(C)c1Cl
InChIInChI=1S/C21H22ClFN2O4S/c1-13-6-8-17(9-7-13)30(27,28)29-21(14(2)12-26)24-16(4)25(5)19-11-10-18(23)15(3)20(19)22/h6-12H,1-5H3/b21-14+,24-16-
InChIKeyILLTUCUFVGGIKG-ATECFWNPSA-N
MW452.94 g/mol
LogP4.79
Rot. Bonds6

About [(E)-1-[(Z)-1-(2-chloro-4-fluoro-N,3-dimethylanilino)ethylideneamino]-2-methyl-3-oxoprop-1-enyl] 4-methylbenzenesulfonate

[(E)-1-[(Z)-1-(2-chloro-4-fluoro-N,3-dimethylanilino)ethylideneamino]-2-methyl-3-oxoprop-1-enyl] 4-methylbenzenesulfonate (PubChem CID 155204224) has the molecular formula C21H22ClFN2O4S and a molecular weight of 452.94 g/mol. Its IUPAC name is [(E)-1-[(Z)-1-(2-chloro-4-fluoro-N,3-dimethylanilino)ethylideneamino]-2-methyl-3-oxoprop-1-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-1-[(Z)-1-(2-chloro-4-fluoro-N,3-dimethylanilino)ethylideneamino]-2-methyl-3-oxoprop-1-enyl] 4-methylbenzenesulfonate
PubChem CID155204224
Molecular FormulaC21H22ClFN2O4S
Molecular Weight452.94 g/mol
Exact Mass452.10
IUPAC Name[(E)-1-[(Z)-1-(2-chloro-4-fluoro-N,3-dimethylanilino)ethylideneamino]-2-methyl-3-oxoprop-1-enyl] 4-methylbenzenesulfonate
SMILESC/C(=N/C(OS(=O)(=O)c1ccc(C)cc1)=C(/C)C=O)N(C)c1ccc(F)c(C)c1Cl
InChIInChI=1S/C21H22ClFN2O4S/c1-13-6-8-17(9-7-13)30(27,28)29-21(14(2)12-26)24-16(4)25(5)19-11-10-18(23)15(3)20(19)22/h6-12H,1-5H3/b21-14+,24-16-
InChIKeyILLTUCUFVGGIKG-ATECFWNPSA-N
XLogP4.79
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-[(Z)-1-(2-chloro-4-fluoro-N,3-dimethylanilino)ethylideneamino]-2-methyl-3-oxoprop-1-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-1-[(Z)-1-(2-chloro-4-fluoro-N,3-dimethylanilino)ethylideneamino]-2-methyl-3-oxoprop-1-enyl] 4-methylbenzenesulfonate (CID 155204224) is [(E)-1-[(Z)-1-(2-chloro-4-fluoro-N,3-dimethylanilino)ethylideneamino]-2-methyl-3-oxoprop-1-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-1-[(Z)-1-(2-chloro-4-fluoro-N,3-dimethylanilino)ethylideneamino]-2-methyl-3-oxoprop-1-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-1-[(Z)-1-(2-chloro-4-fluoro-N,3-dimethylanilino)ethylideneamino]-2-methyl-3-oxoprop-1-enyl] 4-methylbenzenesulfonate is C/C(=N/C(OS(=O)(=O)c1ccc(C)cc1)=C(/C)C=O)N(C)c1ccc(F)c(C)c1Cl.
What is the InChIKey of [(E)-1-[(Z)-1-(2-chloro-4-fluoro-N,3-dimethylanilino)ethylideneamino]-2-methyl-3-oxoprop-1-enyl] 4-methylbenzenesulfonate?
The InChIKey is ILLTUCUFVGGIKG-ATECFWNPSA-N. The full InChI is InChI=1S/C21H22ClFN2O4S/c1-13-6-8-17(9-7-13)30(27,28)29-21(14(2)12-26)24-16(4)25(5)19-11-10-18(23)15(3)20(19)22/h6-12H,1-5H3/b21-14+,24-16-.
What are the key properties of [(E)-1-[(Z)-1-(2-chloro-4-fluoro-N,3-dimethylanilino)ethylideneamino]-2-methyl-3-oxoprop-1-enyl] 4-methylbenzenesulfonate?
[(E)-1-[(Z)-1-(2-chloro-4-fluoro-N,3-dimethylanilino)ethylideneamino]-2-methyl-3-oxoprop-1-enyl] 4-methylbenzenesulfonate has a molecular weight of 452.94 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[(Z)-1-(2-chloro-4-fluoro-N,3-dimethylanilino)ethylideneamino]-2-methyl-3-oxoprop-1-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 155204224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).