6-(4-chlorophenyl)-2-(3-fluorophenyl)-4-[4-(methylsulfonimidoyl)butanoyl]pyridazin-3-one

C21H19ClFN3O3S — CID 158074896

IUPAC6-(4-chlorophenyl)-2-(3-fluorophenyl)-4-[4-(methylsulfonimidoyl)butanoyl]pyridazin-3-one
SMILES[H]N=S(C)(=O)CCCC(=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cccc(F)c2)c1=O
InChIInChI=1S/C21H19ClFN3O3S/c1-30(24,29)11-3-6-20(27)18-13-19(14-7-9-15(22)10-8-14)25-26(21(18)28)17-5-2-4-16(23)12-17/h2,4-5,7-10,12-13,24H,3,6,11H2,1H3
InChIKeyFMGDMJCXWBKKDQ-UHFFFAOYSA-N
MW447.92 g/mol
LogP4.33
Rot. Bonds7

About 6-(4-chlorophenyl)-2-(3-fluorophenyl)-4-[4-(methylsulfonimidoyl)butanoyl]pyridazin-3-one

6-(4-chlorophenyl)-2-(3-fluorophenyl)-4-[4-(methylsulfonimidoyl)butanoyl]pyridazin-3-one (PubChem CID 158074896) has the molecular formula C21H19ClFN3O3S and a molecular weight of 447.92 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-(3-fluorophenyl)-4-[4-(methylsulfonimidoyl)butanoyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-(3-fluorophenyl)-4-[4-(methylsulfonimidoyl)butanoyl]pyridazin-3-one
PubChem CID158074896
Molecular FormulaC21H19ClFN3O3S
Molecular Weight447.92 g/mol
Exact Mass447.08
IUPAC Name6-(4-chlorophenyl)-2-(3-fluorophenyl)-4-[4-(methylsulfonimidoyl)butanoyl]pyridazin-3-one
SMILES[H]N=S(C)(=O)CCCC(=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cccc(F)c2)c1=O
InChIInChI=1S/C21H19ClFN3O3S/c1-30(24,29)11-3-6-20(27)18-13-19(14-7-9-15(22)10-8-14)25-26(21(18)28)17-5-2-4-16(23)12-17/h2,4-5,7-10,12-13,24H,3,6,11H2,1H3
InChIKeyFMGDMJCXWBKKDQ-UHFFFAOYSA-N
XLogP4.33
TPSA92.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-(3-fluorophenyl)-4-[4-(methylsulfonimidoyl)butanoyl]pyridazin-3-one?
The IUPAC name of 6-(4-chlorophenyl)-2-(3-fluorophenyl)-4-[4-(methylsulfonimidoyl)butanoyl]pyridazin-3-one (CID 158074896) is 6-(4-chlorophenyl)-2-(3-fluorophenyl)-4-[4-(methylsulfonimidoyl)butanoyl]pyridazin-3-one.
What is the SMILES notation for 6-(4-chlorophenyl)-2-(3-fluorophenyl)-4-[4-(methylsulfonimidoyl)butanoyl]pyridazin-3-one?
The canonical SMILES for 6-(4-chlorophenyl)-2-(3-fluorophenyl)-4-[4-(methylsulfonimidoyl)butanoyl]pyridazin-3-one is [H]N=S(C)(=O)CCCC(=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cccc(F)c2)c1=O.
What is the InChIKey of 6-(4-chlorophenyl)-2-(3-fluorophenyl)-4-[4-(methylsulfonimidoyl)butanoyl]pyridazin-3-one?
The InChIKey is FMGDMJCXWBKKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O3S/c1-30(24,29)11-3-6-20(27)18-13-19(14-7-9-15(22)10-8-14)25-26(21(18)28)17-5-2-4-16(23)12-17/h2,4-5,7-10,12-13,24H,3,6,11H2,1H3.
What are the key properties of 6-(4-chlorophenyl)-2-(3-fluorophenyl)-4-[4-(methylsulfonimidoyl)butanoyl]pyridazin-3-one?
6-(4-chlorophenyl)-2-(3-fluorophenyl)-4-[4-(methylsulfonimidoyl)butanoyl]pyridazin-3-one has a molecular weight of 447.92 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-(3-fluorophenyl)-4-[4-(methylsulfonimidoyl)butanoyl]pyridazin-3-one is sourced from PubChem (CID 158074896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).