6-methyl-3-[N-methyl-S-[3-(trifluoromethyl)phenyl]sulfonimidoyl]pyridazine-4-carboxylic acid

C14H12F3N3O3S — CID 175892213

IUPAC6-methyl-3-[N-methyl-S-[3-(trifluoromethyl)phenyl]sulfonimidoyl]pyridazine-4-carboxylic acid
SMILESCN=[S@@](=O)(c1cccc(C(F)(F)F)c1)c1nnc(C)cc1C(=O)O
InChIInChI=1S/C14H12F3N3O3S/c1-8-6-11(13(21)22)12(20-19-8)24(23,18-2)10-5-3-4-9(7-10)14(15,16)17/h3-7H,1-2H3,(H,21,22)/t24-/m1/s1
InChIKeyVIURGEJLKMGDSA-XMMPIXPASA-N
MW359.33 g/mol
LogP3.02
Rot. Bonds3

About 6-methyl-3-[N-methyl-S-[3-(trifluoromethyl)phenyl]sulfonimidoyl]pyridazine-4-carboxylic acid

6-methyl-3-[N-methyl-S-[3-(trifluoromethyl)phenyl]sulfonimidoyl]pyridazine-4-carboxylic acid (PubChem CID 175892213) has the molecular formula C14H12F3N3O3S and a molecular weight of 359.33 g/mol. Its IUPAC name is 6-methyl-3-[N-methyl-S-[3-(trifluoromethyl)phenyl]sulfonimidoyl]pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name6-methyl-3-[N-methyl-S-[3-(trifluoromethyl)phenyl]sulfonimidoyl]pyridazine-4-carboxylic acid
PubChem CID175892213
Molecular FormulaC14H12F3N3O3S
Molecular Weight359.33 g/mol
Exact Mass359.06
IUPAC Name6-methyl-3-[N-methyl-S-[3-(trifluoromethyl)phenyl]sulfonimidoyl]pyridazine-4-carboxylic acid
SMILESCN=[S@@](=O)(c1cccc(C(F)(F)F)c1)c1nnc(C)cc1C(=O)O
InChIInChI=1S/C14H12F3N3O3S/c1-8-6-11(13(21)22)12(20-19-8)24(23,18-2)10-5-3-4-9(7-10)14(15,16)17/h3-7H,1-2H3,(H,21,22)/t24-/m1/s1
InChIKeyVIURGEJLKMGDSA-XMMPIXPASA-N
XLogP3.02
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[N-methyl-S-[3-(trifluoromethyl)phenyl]sulfonimidoyl]pyridazine-4-carboxylic acid?
The IUPAC name of 6-methyl-3-[N-methyl-S-[3-(trifluoromethyl)phenyl]sulfonimidoyl]pyridazine-4-carboxylic acid (CID 175892213) is 6-methyl-3-[N-methyl-S-[3-(trifluoromethyl)phenyl]sulfonimidoyl]pyridazine-4-carboxylic acid.
What is the SMILES notation for 6-methyl-3-[N-methyl-S-[3-(trifluoromethyl)phenyl]sulfonimidoyl]pyridazine-4-carboxylic acid?
The canonical SMILES for 6-methyl-3-[N-methyl-S-[3-(trifluoromethyl)phenyl]sulfonimidoyl]pyridazine-4-carboxylic acid is CN=[S@@](=O)(c1cccc(C(F)(F)F)c1)c1nnc(C)cc1C(=O)O.
What is the InChIKey of 6-methyl-3-[N-methyl-S-[3-(trifluoromethyl)phenyl]sulfonimidoyl]pyridazine-4-carboxylic acid?
The InChIKey is VIURGEJLKMGDSA-XMMPIXPASA-N. The full InChI is InChI=1S/C14H12F3N3O3S/c1-8-6-11(13(21)22)12(20-19-8)24(23,18-2)10-5-3-4-9(7-10)14(15,16)17/h3-7H,1-2H3,(H,21,22)/t24-/m1/s1.
What are the key properties of 6-methyl-3-[N-methyl-S-[3-(trifluoromethyl)phenyl]sulfonimidoyl]pyridazine-4-carboxylic acid?
6-methyl-3-[N-methyl-S-[3-(trifluoromethyl)phenyl]sulfonimidoyl]pyridazine-4-carboxylic acid has a molecular weight of 359.33 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[N-methyl-S-[3-(trifluoromethyl)phenyl]sulfonimidoyl]pyridazine-4-carboxylic acid is sourced from PubChem (CID 175892213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).