5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide

C14H13F3N4O2S — CID 169124466

IUPAC5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILES[H]N=S(C)(=O)c1cccc(NC(=O)c2cnnc(C(F)(F)F)c2C)c1
InChIInChI=1S/C14H13F3N4O2S/c1-8-11(7-19-21-12(8)14(15,16)17)13(22)20-9-4-3-5-10(6-9)24(2,18)23/h3-7,18H,1-2H3,(H,20,22)
InChIKeyAITCCHVCYAEVBJ-UHFFFAOYSA-N
MW358.35 g/mol
LogP3.09
Rot. Bonds3

About 5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide

5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 169124466) has the molecular formula C14H13F3N4O2S and a molecular weight of 358.35 g/mol. Its IUPAC name is 5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
PubChem CID169124466
Molecular FormulaC14H13F3N4O2S
Molecular Weight358.35 g/mol
Exact Mass358.07
IUPAC Name5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILES[H]N=S(C)(=O)c1cccc(NC(=O)c2cnnc(C(F)(F)F)c2C)c1
InChIInChI=1S/C14H13F3N4O2S/c1-8-11(7-19-21-12(8)14(15,16)17)13(22)20-9-4-3-5-10(6-9)24(2,18)23/h3-7,18H,1-2H3,(H,20,22)
InChIKeyAITCCHVCYAEVBJ-UHFFFAOYSA-N
XLogP3.09
TPSA95.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,3-difluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198078
3-(3-methoxyphenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198971
3-(6-azaspiro[2.5]octan-6-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;methane
CID 169124795
3-(3,5-difluoro-2-methylphenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198573
3-(2,4-difluoro-5-methylphenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198122
3-(4-chloro-3-fluoro-2-methylphenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198361
3-(5-chloro-2-methoxyphenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198145
3-(2-chloro-5-fluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197629
3-[(2-methoxy-6-methyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197640
3-(5-cyclobutyl-4-fluoropyrimidin-2-yl)oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197825
3-(4,4-difluoroazepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 169124719
3-(4-chloro-2-fluoro-5-methylphenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198101

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The IUPAC name of 5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 169124466) is 5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.
What is the SMILES notation for 5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The canonical SMILES for 5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is [H]N=S(C)(=O)c1cccc(NC(=O)c2cnnc(C(F)(F)F)c2C)c1.
What is the InChIKey of 5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The InChIKey is AITCCHVCYAEVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O2S/c1-8-11(7-19-21-12(8)14(15,16)17)13(22)20-9-4-3-5-10(6-9)24(2,18)23/h3-7,18H,1-2H3,(H,20,22).
What are the key properties of 5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 358.35 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 169124466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).