ethyl 4-(3-chlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate

C20H17ClN2O6S — CID 18579698

IUPACethyl 4-(3-chlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C20H17ClN2O6S/c1-3-28-20(25)19-17(29-30(26,27)16-6-4-5-14(21)11-16)12-18(24)23(22-19)15-9-7-13(2)8-10-15/h4-12H,3H2,1-2H3
InChIKeyHIMVBPBJUZGFLR-UHFFFAOYSA-N
MW448.88 g/mol
LogP3.14
Rot. Bonds6

About ethyl 4-(3-chlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate

ethyl 4-(3-chlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate (PubChem CID 18579698) has the molecular formula C20H17ClN2O6S and a molecular weight of 448.88 g/mol. Its IUPAC name is ethyl 4-(3-chlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-chlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
PubChem CID18579698
Molecular FormulaC20H17ClN2O6S
Molecular Weight448.88 g/mol
Exact Mass448.05
IUPAC Nameethyl 4-(3-chlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C20H17ClN2O6S/c1-3-28-20(25)19-17(29-30(26,27)16-6-4-5-14(21)11-16)12-18(24)23(22-19)15-9-7-13(2)8-10-15/h4-12H,3H2,1-2H3
InChIKeyHIMVBPBJUZGFLR-UHFFFAOYSA-N
XLogP3.14
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.88
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-(3-chlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-(3-methylphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 7386777
ethyl 4-(2,5-dichlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 43993040
ethyl 4-(4-ethoxyphenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 43993012
ethyl 1-(3-bromophenyl)-4-(4-methylphenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate
CID 16832652
ethyl 4-(4-bromophenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 18579674
ethyl 4-(4-ethoxyphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 18579654
ethyl 1-(4-fluorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyloxy-6-oxopyridazine-3-carboxylate
CID 16874275
ethyl 4-(5-chlorothiophen-2-yl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 18579731
ethyl 1-(3-chlorophenyl)-4-hydroxy-6-oxopyridazine-3-carboxylate
CID 54706485
ethyl 4-(4-bromophenyl)sulfonyloxy-1-(2-chlorophenyl)-6-oxopyridazine-3-carboxylate
CID 16874282
ethyl 4-[(2,4-dichlorobenzoyl)amino]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 16839500
ethyl 1-(2-chlorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyloxy-6-oxopyridazine-3-carboxylate
CID 16874274

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 4-(3-chlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate (CID 18579698) is ethyl 4-(3-chlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-chlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-(3-chlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OS(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of ethyl 4-(3-chlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
The InChIKey is HIMVBPBJUZGFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O6S/c1-3-28-20(25)19-17(29-30(26,27)16-6-4-5-14(21)11-16)12-18(24)23(22-19)15-9-7-13(2)8-10-15/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 4-(3-chlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
ethyl 4-(3-chlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate has a molecular weight of 448.88 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 18579698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).