ethyl 4-(2,5-dichlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate

C20H16Cl2N2O6S — CID 43993040

IUPACethyl 4-(2,5-dichlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OS(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C20H16Cl2N2O6S/c1-3-29-20(26)19-16(30-31(27,28)17-10-13(21)6-9-15(17)22)11-18(25)24(23-19)14-7-4-12(2)5-8-14/h4-11H,3H2,1-2H3
InChIKeyWVZNLODWPSIFCC-UHFFFAOYSA-N
MW483.33 g/mol
LogP3.79
Rot. Bonds6

About ethyl 4-(2,5-dichlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate

ethyl 4-(2,5-dichlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate (PubChem CID 43993040) has the molecular formula C20H16Cl2N2O6S and a molecular weight of 483.33 g/mol. Its IUPAC name is ethyl 4-(2,5-dichlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,5-dichlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
PubChem CID43993040
Molecular FormulaC20H16Cl2N2O6S
Molecular Weight483.33 g/mol
Exact Mass482.01
IUPAC Nameethyl 4-(2,5-dichlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OS(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C20H16Cl2N2O6S/c1-3-29-20(26)19-16(30-31(27,28)17-10-13(21)6-9-15(17)22)11-18(25)24(23-19)14-7-4-12(2)5-8-14/h4-11H,3H2,1-2H3
InChIKeyWVZNLODWPSIFCC-UHFFFAOYSA-N
XLogP3.79
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.33
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(3-chlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18579698
ethyl 4-(4-ethoxyphenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 43993012
ethyl 4-[(2,4-dichlorobenzoyl)amino]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 16839500
ethyl 1-(2-chlorophenyl)-4-(2,4-difluorophenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate
CID 18579694
ethyl 4-(5-chlorothiophen-2-yl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 18579731
ethyl 4-(3-methylphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 7386777
ethyl 1-(3-bromophenyl)-4-(4-methylphenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate
CID 16832652
ethyl 1-(4-fluorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyloxy-6-oxopyridazine-3-carboxylate
CID 16874275
ethyl 1-(2-chlorophenyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate
CID 18579720
ethyl 4-(4-bromophenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 18579674
ethyl 1-(2-chlorophenyl)-6-oxo-4-[2-(trifluoromethyl)phenyl]sulfonyloxypyridazine-3-carboxylate
CID 16874318
ethyl 4-(2-ethoxy-5-propan-2-ylphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 18579724

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,5-dichlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 4-(2,5-dichlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate (CID 43993040) is ethyl 4-(2,5-dichlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-(2,5-dichlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-(2,5-dichlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OS(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of ethyl 4-(2,5-dichlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
The InChIKey is WVZNLODWPSIFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O6S/c1-3-29-20(26)19-16(30-31(27,28)17-10-13(21)6-9-15(17)22)11-18(25)24(23-19)14-7-4-12(2)5-8-14/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 4-(2,5-dichlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
ethyl 4-(2,5-dichlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate has a molecular weight of 483.33 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,5-dichlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 43993040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).