ethyl 4-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethylsulfamoyl]benzoate

C21H20FN3O5S — CID 41241447

IUPACethyl 4-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethylsulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NCCn2nc(-c3ccc(F)cc3)ccc2=O)cc1
InChIInChI=1S/C21H20FN3O5S/c1-2-30-21(27)16-5-9-18(10-6-16)31(28,29)23-13-14-25-20(26)12-11-19(24-25)15-3-7-17(22)8-4-15/h3-12,23H,2,13-14H2,1H3
InChIKeyLZSRXGKOPXVCGK-UHFFFAOYSA-N
MW445.47 g/mol
LogP2.20
Rot. Bonds8

About ethyl 4-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethylsulfamoyl]benzoate

ethyl 4-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethylsulfamoyl]benzoate (PubChem CID 41241447) has the molecular formula C21H20FN3O5S and a molecular weight of 445.47 g/mol. Its IUPAC name is ethyl 4-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethylsulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethylsulfamoyl]benzoate
PubChem CID41241447
Molecular FormulaC21H20FN3O5S
Molecular Weight445.47 g/mol
Exact Mass445.11
IUPAC Nameethyl 4-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethylsulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NCCn2nc(-c3ccc(F)cc3)ccc2=O)cc1
InChIInChI=1S/C21H20FN3O5S/c1-2-30-21(27)16-5-9-18(10-6-16)31(28,29)23-13-14-25-20(26)12-11-19(24-25)15-3-7-17(22)8-4-15/h3-12,23H,2,13-14H2,1H3
InChIKeyLZSRXGKOPXVCGK-UHFFFAOYSA-N
XLogP2.20
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethylsulfamoyl]benzoate?
The IUPAC name of ethyl 4-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethylsulfamoyl]benzoate (CID 41241447) is ethyl 4-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethylsulfamoyl]benzoate.
What is the SMILES notation for ethyl 4-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethylsulfamoyl]benzoate?
The canonical SMILES for ethyl 4-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethylsulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)NCCn2nc(-c3ccc(F)cc3)ccc2=O)cc1.
What is the InChIKey of ethyl 4-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethylsulfamoyl]benzoate?
The InChIKey is LZSRXGKOPXVCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O5S/c1-2-30-21(27)16-5-9-18(10-6-16)31(28,29)23-13-14-25-20(26)12-11-19(24-25)15-3-7-17(22)8-4-15/h3-12,23H,2,13-14H2,1H3.
What are the key properties of ethyl 4-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethylsulfamoyl]benzoate?
ethyl 4-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethylsulfamoyl]benzoate has a molecular weight of 445.47 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethylsulfamoyl]benzoate is sourced from PubChem (CID 41241447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).