5-(4-methylsulfonylphenyl)-2,4-diphenylpyridazin-3-one

C23H18N2O3S — CID 15431535

IUPAC5-(4-methylsulfonylphenyl)-2,4-diphenylpyridazin-3-one
SMILESCS(=O)(=O)c1ccc(-c2cnn(-c3ccccc3)c(=O)c2-c2ccccc2)cc1
InChIInChI=1S/C23H18N2O3S/c1-29(27,28)20-14-12-17(13-15-20)21-16-24-25(19-10-6-3-7-11-19)23(26)22(21)18-8-4-2-5-9-18/h2-16H,1H3
InChIKeyMAXGWTGCLOXELV-UHFFFAOYSA-N
MW402.48 g/mol
LogP3.97
Rot. Bonds4

About 5-(4-methylsulfonylphenyl)-2,4-diphenylpyridazin-3-one

5-(4-methylsulfonylphenyl)-2,4-diphenylpyridazin-3-one (PubChem CID 15431535) has the molecular formula C23H18N2O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is 5-(4-methylsulfonylphenyl)-2,4-diphenylpyridazin-3-one.

Molecular Properties

Compound Name5-(4-methylsulfonylphenyl)-2,4-diphenylpyridazin-3-one
PubChem CID15431535
Molecular FormulaC23H18N2O3S
Molecular Weight402.48 g/mol
Exact Mass402.10
IUPAC Name5-(4-methylsulfonylphenyl)-2,4-diphenylpyridazin-3-one
SMILESCS(=O)(=O)c1ccc(-c2cnn(-c3ccccc3)c(=O)c2-c2ccccc2)cc1
InChIInChI=1S/C23H18N2O3S/c1-29(27,28)20-14-12-17(13-15-20)21-16-24-25(19-10-6-3-7-11-19)23(26)22(21)18-8-4-2-5-9-18/h2-16H,1H3
InChIKeyMAXGWTGCLOXELV-UHFFFAOYSA-N
XLogP3.97
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-3-phenyl-1,5-dihydro-pyrrol-2-one
CID 10001441
1-(2-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-3-phenyl-1,5-dihydro-pyrrol-2-one
CID 10319221
2-Benzyl-5-(4-methanesulfonyl-phenyl)-4-p-tolyl-2H-pyridazin-3-one
CID 15431540
2-Benzyl-5-(4-methanesulfonyl-phenyl)-4-phenyl-2H-pyridazin-3-one
CID 17919592
4-(4-Methanesulfonyl-phenyl)-3-phenyl-1-p-tolyl-1,5-dihydro-pyrrol-2-one
CID 44293738
4-(4-Methanesulfonyl-phenyl)-1,3-diphenyl-1,5-dihydro-pyrrol-2-one
CID 44293755
3-(3,4-Difluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-1-phenyl-1,5-dihydro-pyrrol-2-one
CID 44293785
3-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-1-phenyl-1,5-dihydro-pyrrol-2-one
CID 44293798
3-(4-Fluoro-phenyl)-1-(2-fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-1,5-dihydro-pyrrol-2-one
CID 44294003
5-(4-Methanesulfonyl-phenyl)-2-(2-methyl-benzyl)-4-phenyl-2H-pyridazin-3-one
CID 44370516
2-(4-Methanesulfonylphenyl)-6-(4-methylphenyl)-2,3,4,5-tetrahydropyridazin-3-one
CID 72375194
6-(4-Ethylphenyl)-2-(4-methylsulfonylphenyl)-4,5-dihydropyridazin-3-one
CID 72375195

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfonylphenyl)-2,4-diphenylpyridazin-3-one?
The IUPAC name of 5-(4-methylsulfonylphenyl)-2,4-diphenylpyridazin-3-one (CID 15431535) is 5-(4-methylsulfonylphenyl)-2,4-diphenylpyridazin-3-one.
What is the SMILES notation for 5-(4-methylsulfonylphenyl)-2,4-diphenylpyridazin-3-one?
The canonical SMILES for 5-(4-methylsulfonylphenyl)-2,4-diphenylpyridazin-3-one is CS(=O)(=O)c1ccc(-c2cnn(-c3ccccc3)c(=O)c2-c2ccccc2)cc1.
What is the InChIKey of 5-(4-methylsulfonylphenyl)-2,4-diphenylpyridazin-3-one?
The InChIKey is MAXGWTGCLOXELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3S/c1-29(27,28)20-14-12-17(13-15-20)21-16-24-25(19-10-6-3-7-11-19)23(26)22(21)18-8-4-2-5-9-18/h2-16H,1H3.
What are the key properties of 5-(4-methylsulfonylphenyl)-2,4-diphenylpyridazin-3-one?
5-(4-methylsulfonylphenyl)-2,4-diphenylpyridazin-3-one has a molecular weight of 402.48 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfonylphenyl)-2,4-diphenylpyridazin-3-one is sourced from PubChem (CID 15431535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).