3-[4-(difluoromethoxy)phenoxy]-N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide

C21H17F5N4O4S — CID 170650143

IUPAC3-[4-(difluoromethoxy)phenoxy]-N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCN=S(C)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)nnc2Oc2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C21H17F5N4O4S/c1-27-35(2,32)15-5-3-4-12(10-15)28-18(31)16-11-17(21(24,25)26)29-30-19(16)33-13-6-8-14(9-7-13)34-20(22)23/h3-11,20H,1-2H3,(H,28,31)
InChIKeyRAXFRYQWAXAXPC-UHFFFAOYSA-N
MW516.45 g/mol
LogP5.23
Rot. Bonds7

About 3-[4-(difluoromethoxy)phenoxy]-N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide

3-[4-(difluoromethoxy)phenoxy]-N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 170650143) has the molecular formula C21H17F5N4O4S and a molecular weight of 516.45 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenoxy]-N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenoxy]-N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
PubChem CID170650143
Molecular FormulaC21H17F5N4O4S
Molecular Weight516.45 g/mol
Exact Mass516.09
IUPAC Name3-[4-(difluoromethoxy)phenoxy]-N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCN=S(C)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)nnc2Oc2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C21H17F5N4O4S/c1-27-35(2,32)15-5-3-4-12(10-15)28-18(31)16-11-17(21(24,25)26)29-30-19(16)33-13-6-8-14(9-7-13)34-20(22)23/h3-11,20H,1-2H3,(H,28,31)
InChIKeyRAXFRYQWAXAXPC-UHFFFAOYSA-N
XLogP5.23
TPSA102.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.45
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(difluoromethoxy)-3-fluorophenoxy]-N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 170650144
N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-3-(4-fluoro-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 170650029
3-[4-(fluoromethoxy)phenoxy]-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 170556624
N-(3-methylsulfonylphenyl)-3-[4-(2,2,2-trifluoroethoxy)phenoxy]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 170556602
3-(4-fluoro-2-methoxyphenoxy)-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197861
3-(4-fluoro-2-hydroxyphenoxy)-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198832
3-(2-chloro-4-fluorophenoxy)-N-(3-ethylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 170556611
3-(4-cyano-2-methoxyphenoxy)-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167199380
N-(3-methylsulfonylphenyl)-2-phenoxy-5-(trifluoromethyl)pyridine-3-carboxamide
CID 150197509
2-[[6-(difluoromethyl)-3-pyridinyl]oxy]-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 167198263
3-(4-fluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197863
N-(3-methylsulfonylphenyl)-2-[3-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 167197826

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenoxy]-N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The IUPAC name of 3-[4-(difluoromethoxy)phenoxy]-N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 170650143) is 3-[4-(difluoromethoxy)phenoxy]-N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenoxy]-N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The canonical SMILES for 3-[4-(difluoromethoxy)phenoxy]-N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is CN=S(C)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)nnc2Oc2ccc(OC(F)F)cc2)c1.
What is the InChIKey of 3-[4-(difluoromethoxy)phenoxy]-N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The InChIKey is RAXFRYQWAXAXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5N4O4S/c1-27-35(2,32)15-5-3-4-12(10-15)28-18(31)16-11-17(21(24,25)26)29-30-19(16)33-13-6-8-14(9-7-13)34-20(22)23/h3-11,20H,1-2H3,(H,28,31).
What are the key properties of 3-[4-(difluoromethoxy)phenoxy]-N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
3-[4-(difluoromethoxy)phenoxy]-N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 516.45 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenoxy]-N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 170650143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).