N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-3-(4-fluoro-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxamide

C21H18F4N4O3S — CID 170650029

IUPACN-[3-(N,S-dimethylsulfonimidoyl)phenyl]-3-(4-fluoro-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCN=S(C)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)nnc2Oc2ccc(F)cc2C)c1
InChIInChI=1S/C21H18F4N4O3S/c1-12-9-13(22)7-8-17(12)32-20-16(11-18(28-29-20)21(23,24)25)19(30)27-14-5-4-6-15(10-14)33(3,31)26-2/h4-11H,1-3H3,(H,27,30)
InChIKeyZWYSSGGCYQCSPR-UHFFFAOYSA-N
MW482.46 g/mol
LogP5.07
Rot. Bonds5

About N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-3-(4-fluoro-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxamide

N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-3-(4-fluoro-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 170650029) has the molecular formula C21H18F4N4O3S and a molecular weight of 482.46 g/mol. Its IUPAC name is N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-3-(4-fluoro-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(N,S-dimethylsulfonimidoyl)phenyl]-3-(4-fluoro-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxamide
PubChem CID170650029
Molecular FormulaC21H18F4N4O3S
Molecular Weight482.46 g/mol
Exact Mass482.10
IUPAC NameN-[3-(N,S-dimethylsulfonimidoyl)phenyl]-3-(4-fluoro-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCN=S(C)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)nnc2Oc2ccc(F)cc2C)c1
InChIInChI=1S/C21H18F4N4O3S/c1-12-9-13(22)7-8-17(12)32-20-16(11-18(28-29-20)21(23,24)25)19(30)27-14-5-4-6-15(10-14)33(3,31)26-2/h4-11H,1-3H3,(H,27,30)
InChIKeyZWYSSGGCYQCSPR-UHFFFAOYSA-N
XLogP5.07
TPSA93.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.46
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(difluoromethoxy)-3-fluorophenoxy]-N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 170650144
3-(4-fluoro-2-methoxyphenoxy)-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197861
3-(4-fluoro-2-methylphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167199270
3-[4-(difluoromethoxy)phenoxy]-N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 170650143
3-(4-fluoro-2-methylphenoxy)-N-[4-methyl-3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198299
3-(4-fluoro-2-hydroxyphenoxy)-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198832
3-(4-fluoro-2-methylphenoxy)-N-[3-(1H-pyrazol-5-yl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167199266
3-(2-chloro-4-fluorophenoxy)-N-(3-ethylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 170556611
3-(4-fluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197863
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-(2-methylsulfonyl-4-pyridinyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198466

Frequently Asked Questions

What is the IUPAC name of N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-3-(4-fluoro-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxamide?
The IUPAC name of N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-3-(4-fluoro-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 170650029) is N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-3-(4-fluoro-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxamide.
What is the SMILES notation for N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-3-(4-fluoro-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxamide?
The canonical SMILES for N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-3-(4-fluoro-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxamide is CN=S(C)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)nnc2Oc2ccc(F)cc2C)c1.
What is the InChIKey of N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-3-(4-fluoro-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxamide?
The InChIKey is ZWYSSGGCYQCSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4O3S/c1-12-9-13(22)7-8-17(12)32-20-16(11-18(28-29-20)21(23,24)25)19(30)27-14-5-4-6-15(10-14)33(3,31)26-2/h4-11H,1-3H3,(H,27,30).
What are the key properties of N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-3-(4-fluoro-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxamide?
N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-3-(4-fluoro-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 482.46 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-3-(4-fluoro-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 170650029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).