ethyl 1-[2-(benzenesulfonyl)phenyl]-5-hydroxy-4-oxopyridazine-3-carboxylate

C19H16N2O6S — CID 123929243

IUPACethyl 1-[2-(benzenesulfonyl)phenyl]-5-hydroxy-4-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2S(=O)(=O)c2ccccc2)cc(O)c1=O
InChIInChI=1S/C19H16N2O6S/c1-2-27-19(24)17-18(23)15(22)12-21(20-17)14-10-6-7-11-16(14)28(25,26)13-8-4-3-5-9-13/h3-12,22H,2H2,1H3
InChIKeyWFCMQBSUNIUUBF-UHFFFAOYSA-N
MW400.41 g/mol
LogP1.95
Rot. Bonds5

About ethyl 1-[2-(benzenesulfonyl)phenyl]-5-hydroxy-4-oxopyridazine-3-carboxylate

ethyl 1-[2-(benzenesulfonyl)phenyl]-5-hydroxy-4-oxopyridazine-3-carboxylate (PubChem CID 123929243) has the molecular formula C19H16N2O6S and a molecular weight of 400.41 g/mol. Its IUPAC name is ethyl 1-[2-(benzenesulfonyl)phenyl]-5-hydroxy-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(benzenesulfonyl)phenyl]-5-hydroxy-4-oxopyridazine-3-carboxylate
PubChem CID123929243
Molecular FormulaC19H16N2O6S
Molecular Weight400.41 g/mol
Exact Mass400.07
IUPAC Nameethyl 1-[2-(benzenesulfonyl)phenyl]-5-hydroxy-4-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2S(=O)(=O)c2ccccc2)cc(O)c1=O
InChIInChI=1S/C19H16N2O6S/c1-2-27-19(24)17-18(23)15(22)12-21(20-17)14-10-6-7-11-16(14)28(25,26)13-8-4-3-5-9-13/h3-12,22H,2H2,1H3
InChIKeyWFCMQBSUNIUUBF-UHFFFAOYSA-N
XLogP1.95
TPSA115.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-(benzenesulfonyl)phenyl]-5-hydroxy-4-oxopyridazine-3-carboxamide
CID 123572189
ethyl 1-(2-cyclohexa-1,5-dien-1-ylsulfonylphenyl)-5-hydroxy-4-oxopyridazine-3-carboxylate
CID 144807892
ethanol;ethyl 1-[2-(4-methylpiperazin-1-yl)phenyl]-4-oxo-5-phenylmethoxypyridazine-3-carboxylate;5-hydroxy-N-methyl-1-[2-(4-methylpiperazin-1-yl)phenyl]-4-oxopyridazine-3-carboxamide;methanamine;methanol;N-methyl-1-[2-(4-methylpiperazin-1-yl)phenyl]-4-oxo-5-phenylmethoxypyridazine-3-carboxamide
CID 158276101
ethyl 4-(benzenesulfonyl)benzoate
CID 134951764
ethyl 4-hydroxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 54708408
ethyl 2-(benzenesulfonyl)-5-methyl-1,3-oxazole-4-carboxylate
CID 142757653
ethyl 5-methyl-2-(2-methylphenyl)triazole-4-carboxylate
CID 50873970
ethyl 4-hydroxy-1-(3,4,5-trimethoxyphenyl)pyrazole-3-carboxylate
CID 125039041
ethyl 5-hydroxy-4-oxo-1-(2-trimethylsilylethoxymethyl)pyridazine-3-carboxylate
CID 140713204
4-O-ethyl 3-O-methyl 5-(benzenesulfonyl)-1-phenylpyrazole-3,4-dicarboxylate
CID 50907965
ethyl 5-(benzenesulfonyl)-1,3-thiazole-2-carboxylate
CID 130314037
ethyl 3-pyrazol-1-ylpyridine-2-carboxylate
CID 141444753

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(benzenesulfonyl)phenyl]-5-hydroxy-4-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(benzenesulfonyl)phenyl]-5-hydroxy-4-oxopyridazine-3-carboxylate (CID 123929243) is ethyl 1-[2-(benzenesulfonyl)phenyl]-5-hydroxy-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(benzenesulfonyl)phenyl]-5-hydroxy-4-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(benzenesulfonyl)phenyl]-5-hydroxy-4-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2S(=O)(=O)c2ccccc2)cc(O)c1=O.
What is the InChIKey of ethyl 1-[2-(benzenesulfonyl)phenyl]-5-hydroxy-4-oxopyridazine-3-carboxylate?
The InChIKey is WFCMQBSUNIUUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6S/c1-2-27-19(24)17-18(23)15(22)12-21(20-17)14-10-6-7-11-16(14)28(25,26)13-8-4-3-5-9-13/h3-12,22H,2H2,1H3.
What are the key properties of ethyl 1-[2-(benzenesulfonyl)phenyl]-5-hydroxy-4-oxopyridazine-3-carboxylate?
ethyl 1-[2-(benzenesulfonyl)phenyl]-5-hydroxy-4-oxopyridazine-3-carboxylate has a molecular weight of 400.41 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(benzenesulfonyl)phenyl]-5-hydroxy-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 123929243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).