ethyl 4-(4-acetamidophenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate

C21H18FN3O7S — CID 16813645

IUPACethyl 4-(4-acetamidophenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C21H18FN3O7S/c1-3-31-21(28)20-18(12-19(27)25(24-20)16-8-4-14(22)5-9-16)32-33(29,30)17-10-6-15(7-11-17)23-13(2)26/h4-12H,3H2,1-2H3,(H,23,26)
InChIKeyDSGDHHIMFMFKSJ-UHFFFAOYSA-N
MW475.45 g/mol
LogP2.27
Rot. Bonds7

About ethyl 4-(4-acetamidophenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate

ethyl 4-(4-acetamidophenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate (PubChem CID 16813645) has the molecular formula C21H18FN3O7S and a molecular weight of 475.45 g/mol. Its IUPAC name is ethyl 4-(4-acetamidophenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-acetamidophenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
PubChem CID16813645
Molecular FormulaC21H18FN3O7S
Molecular Weight475.45 g/mol
Exact Mass475.08
IUPAC Nameethyl 4-(4-acetamidophenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C21H18FN3O7S/c1-3-31-21(28)20-18(12-19(27)25(24-20)16-8-4-14(22)5-9-16)32-33(29,30)17-10-6-15(7-11-17)23-13(2)26/h4-12H,3H2,1-2H3,(H,23,26)
InChIKeyDSGDHHIMFMFKSJ-UHFFFAOYSA-N
XLogP2.27
TPSA133.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.45
LogP ≤ 52.27
H-Bond Donors ≤ 51
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 4-(4-acetamidophenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 4-(4-acetamidophenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate (CID 16813645) is ethyl 4-(4-acetamidophenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-acetamidophenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-(4-acetamidophenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1.
What is the InChIKey of ethyl 4-(4-acetamidophenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The InChIKey is DSGDHHIMFMFKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O7S/c1-3-31-21(28)20-18(12-19(27)25(24-20)16-8-4-14(22)5-9-16)32-33(29,30)17-10-6-15(7-11-17)23-13(2)26/h4-12H,3H2,1-2H3,(H,23,26).
What are the key properties of ethyl 4-(4-acetamidophenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
ethyl 4-(4-acetamidophenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate has a molecular weight of 475.45 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-acetamidophenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 16813645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).