ethyl 1-(2-chlorophenyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate

C22H21ClN2O7S — CID 18579720

IUPACethyl 1-(2-chlorophenyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OS(=O)(=O)c1cc(C)c(C)cc1OC
InChIInChI=1S/C22H21ClN2O7S/c1-5-31-22(27)21-18(12-20(26)25(24-21)16-9-7-6-8-15(16)23)32-33(28,29)19-11-14(3)13(2)10-17(19)30-4/h6-12H,5H2,1-4H3
InChIKeyKKTXMNQAHJKQNK-UHFFFAOYSA-N
MW492.94 g/mol
LogP3.46
Rot. Bonds7

About ethyl 1-(2-chlorophenyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate

ethyl 1-(2-chlorophenyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate (PubChem CID 18579720) has the molecular formula C22H21ClN2O7S and a molecular weight of 492.94 g/mol. Its IUPAC name is ethyl 1-(2-chlorophenyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chlorophenyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate
PubChem CID18579720
Molecular FormulaC22H21ClN2O7S
Molecular Weight492.94 g/mol
Exact Mass492.08
IUPAC Nameethyl 1-(2-chlorophenyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OS(=O)(=O)c1cc(C)c(C)cc1OC
InChIInChI=1S/C22H21ClN2O7S/c1-5-31-22(27)21-18(12-20(26)25(24-21)16-9-7-6-8-15(16)23)32-33(28,29)19-11-14(3)13(2)10-17(19)30-4/h6-12H,5H2,1-4H3
InChIKeyKKTXMNQAHJKQNK-UHFFFAOYSA-N
XLogP3.46
TPSA113.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.94
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-chlorophenyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 1-(2-chlorophenyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate (CID 18579720) is ethyl 1-(2-chlorophenyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-chlorophenyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 1-(2-chlorophenyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OS(=O)(=O)c1cc(C)c(C)cc1OC.
What is the InChIKey of ethyl 1-(2-chlorophenyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate?
The InChIKey is KKTXMNQAHJKQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O7S/c1-5-31-22(27)21-18(12-20(26)25(24-21)16-9-7-6-8-15(16)23)32-33(28,29)19-11-14(3)13(2)10-17(19)30-4/h6-12H,5H2,1-4H3.
What are the key properties of ethyl 1-(2-chlorophenyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate?
ethyl 1-(2-chlorophenyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate has a molecular weight of 492.94 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-chlorophenyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 18579720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).