6-methyl-3-[N-methyl-S-[3-(trifluoromethyl)phenyl]sulfonimidoyl]-N-(2-phenylethyl)pyridazine-4-carboxamide

C22H21F3N4O2S — CID 175891907

IUPAC6-methyl-3-[N-methyl-S-[3-(trifluoromethyl)phenyl]sulfonimidoyl]-N-(2-phenylethyl)pyridazine-4-carboxamide
SMILESCN=[S@@](=O)(c1cccc(C(F)(F)F)c1)c1nnc(C)cc1C(=O)NCCc1ccccc1
InChIInChI=1S/C22H21F3N4O2S/c1-15-13-19(20(30)27-12-11-16-7-4-3-5-8-16)21(29-28-15)32(31,26-2)18-10-6-9-17(14-18)22(23,24)25/h3-10,13-14H,11-12H2,1-2H3,(H,27,30)/t32-/m1/s1
InChIKeyQOVOJFSZMGEBOM-JGCGQSQUSA-N
MW462.50 g/mol
LogP4.29
Rot. Bonds6

About 6-methyl-3-[N-methyl-S-[3-(trifluoromethyl)phenyl]sulfonimidoyl]-N-(2-phenylethyl)pyridazine-4-carboxamide

6-methyl-3-[N-methyl-S-[3-(trifluoromethyl)phenyl]sulfonimidoyl]-N-(2-phenylethyl)pyridazine-4-carboxamide (PubChem CID 175891907) has the molecular formula C22H21F3N4O2S and a molecular weight of 462.50 g/mol. Its IUPAC name is 6-methyl-3-[N-methyl-S-[3-(trifluoromethyl)phenyl]sulfonimidoyl]-N-(2-phenylethyl)pyridazine-4-carboxamide.

Molecular Properties

Compound Name6-methyl-3-[N-methyl-S-[3-(trifluoromethyl)phenyl]sulfonimidoyl]-N-(2-phenylethyl)pyridazine-4-carboxamide
PubChem CID175891907
Molecular FormulaC22H21F3N4O2S
Molecular Weight462.50 g/mol
Exact Mass462.13
IUPAC Name6-methyl-3-[N-methyl-S-[3-(trifluoromethyl)phenyl]sulfonimidoyl]-N-(2-phenylethyl)pyridazine-4-carboxamide
SMILESCN=[S@@](=O)(c1cccc(C(F)(F)F)c1)c1nnc(C)cc1C(=O)NCCc1ccccc1
InChIInChI=1S/C22H21F3N4O2S/c1-15-13-19(20(30)27-12-11-16-7-4-3-5-8-16)21(29-28-15)32(31,26-2)18-10-6-9-17(14-18)22(23,24)25/h3-10,13-14H,11-12H2,1-2H3,(H,27,30)/t32-/m1/s1
InChIKeyQOVOJFSZMGEBOM-JGCGQSQUSA-N
XLogP4.29
TPSA84.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 141132168
N-(2-phenylethyl)-6-[3-(trifluoromethyl)anilino]pyridazine-3-carboxamide
CID 109121694
2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(2-phenylethyl)benzamide
CID 1316081
3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3,4-dihydrochromene-6-carboxamide
CID 23556780
2-(1,2,4-triazol-4-yl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 119060222
4-[2-[[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]amino]ethyl]benzoic acid
CID 174539218
2-methyl-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111135015
N-[2-(4-sulfamoylphenyl)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 3640741
2-methyl-5-sulfamoyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 24672657
N-[2-(3-fluorophenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 9051893
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylethyl)propanamide
CID 132664482
N-(2-phenylethyl)-2-[3-(trifluoromethyl)anilino]pyridine-4-carboxamide
CID 109172217

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[N-methyl-S-[3-(trifluoromethyl)phenyl]sulfonimidoyl]-N-(2-phenylethyl)pyridazine-4-carboxamide?
The IUPAC name of 6-methyl-3-[N-methyl-S-[3-(trifluoromethyl)phenyl]sulfonimidoyl]-N-(2-phenylethyl)pyridazine-4-carboxamide (CID 175891907) is 6-methyl-3-[N-methyl-S-[3-(trifluoromethyl)phenyl]sulfonimidoyl]-N-(2-phenylethyl)pyridazine-4-carboxamide.
What is the SMILES notation for 6-methyl-3-[N-methyl-S-[3-(trifluoromethyl)phenyl]sulfonimidoyl]-N-(2-phenylethyl)pyridazine-4-carboxamide?
The canonical SMILES for 6-methyl-3-[N-methyl-S-[3-(trifluoromethyl)phenyl]sulfonimidoyl]-N-(2-phenylethyl)pyridazine-4-carboxamide is CN=[S@@](=O)(c1cccc(C(F)(F)F)c1)c1nnc(C)cc1C(=O)NCCc1ccccc1.
What is the InChIKey of 6-methyl-3-[N-methyl-S-[3-(trifluoromethyl)phenyl]sulfonimidoyl]-N-(2-phenylethyl)pyridazine-4-carboxamide?
The InChIKey is QOVOJFSZMGEBOM-JGCGQSQUSA-N. The full InChI is InChI=1S/C22H21F3N4O2S/c1-15-13-19(20(30)27-12-11-16-7-4-3-5-8-16)21(29-28-15)32(31,26-2)18-10-6-9-17(14-18)22(23,24)25/h3-10,13-14H,11-12H2,1-2H3,(H,27,30)/t32-/m1/s1.
What are the key properties of 6-methyl-3-[N-methyl-S-[3-(trifluoromethyl)phenyl]sulfonimidoyl]-N-(2-phenylethyl)pyridazine-4-carboxamide?
6-methyl-3-[N-methyl-S-[3-(trifluoromethyl)phenyl]sulfonimidoyl]-N-(2-phenylethyl)pyridazine-4-carboxamide has a molecular weight of 462.50 g/mol, XLogP of 4.29, 6 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]-N-(2-phenylethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 175891907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).