1,1,1-trifluoro-N-methyl-N-[4-methyl-2-[(E)-C-methyl-N-[N-methyl-4-(trifluoromethyl)anilino]carbonimidoyl]phenyl]methanesulfonamide

C19H19F6N3O2S — CID 143554363

IUPAC1,1,1-trifluoro-N-methyl-N-[4-methyl-2-[(E)-C-methyl-N-[N-methyl-4-(trifluoromethyl)anilino]carbonimidoyl]phenyl]methanesulfonamide
SMILESC/C(=N\N(C)c1ccc(C(F)(F)F)cc1)c1cc(C)ccc1N(C)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H19F6N3O2S/c1-12-5-10-17(28(4)31(29,30)19(23,24)25)16(11-12)13(2)26-27(3)15-8-6-14(7-9-15)18(20,21)22/h5-11H,1-4H3/b26-13+
InChIKeyGQYOQXMEPHQEPM-LGJNPRDNSA-N
MW467.44 g/mol
LogP5.16
Rot. Bonds5

About 1,1,1-trifluoro-N-methyl-N-[4-methyl-2-[(E)-C-methyl-N-[N-methyl-4-(trifluoromethyl)anilino]carbonimidoyl]phenyl]methanesulfonamide

1,1,1-trifluoro-N-methyl-N-[4-methyl-2-[(E)-C-methyl-N-[N-methyl-4-(trifluoromethyl)anilino]carbonimidoyl]phenyl]methanesulfonamide (PubChem CID 143554363) has the molecular formula C19H19F6N3O2S and a molecular weight of 467.44 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-methyl-N-[4-methyl-2-[(E)-C-methyl-N-[N-methyl-4-(trifluoromethyl)anilino]carbonimidoyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-methyl-N-[4-methyl-2-[(E)-C-methyl-N-[N-methyl-4-(trifluoromethyl)anilino]carbonimidoyl]phenyl]methanesulfonamide
PubChem CID143554363
Molecular FormulaC19H19F6N3O2S
Molecular Weight467.44 g/mol
Exact Mass467.11
IUPAC Name1,1,1-trifluoro-N-methyl-N-[4-methyl-2-[(E)-C-methyl-N-[N-methyl-4-(trifluoromethyl)anilino]carbonimidoyl]phenyl]methanesulfonamide
SMILESC/C(=N\N(C)c1ccc(C(F)(F)F)cc1)c1cc(C)ccc1N(C)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H19F6N3O2S/c1-12-5-10-17(28(4)31(29,30)19(23,24)25)16(11-12)13(2)26-27(3)15-8-6-14(7-9-15)18(20,21)22/h5-11H,1-4H3/b26-13+
InChIKeyGQYOQXMEPHQEPM-LGJNPRDNSA-N
XLogP5.16
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.44
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(E)-N-(N-ethyl-2-fluoroanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide
CID 143554330
2-[(E)-N-(4-chloro-N-methylanilino)-C-methylcarbonimidoyl]-4-methylaniline
CID 89329226
N-[2-[(E)-N-[cyclohexa-1,5-dien-1-yl(methyl)amino]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide
CID 143554406
N-[4-chloro-2-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide
CID 59021263
N-[(Z)-hexan-2-ylideneamino]-N-methyl-4-(trifluoromethyl)aniline
CID 142923012
4-methyl-N-[(Z)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]benzenesulfonamide
CID 102442285
4-chloro-2-[(E)-N-(N,4-dimethylanilino)-C-methylcarbonimidoyl]-N-methylaniline
CID 58987753
(3E)-4,4-dimethyl-3-[methyl-[4-(trifluoromethyl)phenyl]hydrazinylidene]pentan-1-ol;ethane
CID 142922997
N-methyl-N-[(E)-2-methylhexan-3-ylideneamino]-4-(trifluoromethyl)aniline
CID 142923043
(2-fluoro-4-methylphenyl)-[4-(trifluoromethyl)phenyl]methanone
CID 114970701
N-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]ethylideneamino]-N-phenylacetamide
CID 143554368
1-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbenzene
CID 25017943

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-methyl-N-[4-methyl-2-[(E)-C-methyl-N-[N-methyl-4-(trifluoromethyl)anilino]carbonimidoyl]phenyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-methyl-N-[4-methyl-2-[(E)-C-methyl-N-[N-methyl-4-(trifluoromethyl)anilino]carbonimidoyl]phenyl]methanesulfonamide (CID 143554363) is 1,1,1-trifluoro-N-methyl-N-[4-methyl-2-[(E)-C-methyl-N-[N-methyl-4-(trifluoromethyl)anilino]carbonimidoyl]phenyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-methyl-N-[4-methyl-2-[(E)-C-methyl-N-[N-methyl-4-(trifluoromethyl)anilino]carbonimidoyl]phenyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-methyl-N-[4-methyl-2-[(E)-C-methyl-N-[N-methyl-4-(trifluoromethyl)anilino]carbonimidoyl]phenyl]methanesulfonamide is C/C(=N\N(C)c1ccc(C(F)(F)F)cc1)c1cc(C)ccc1N(C)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-methyl-N-[4-methyl-2-[(E)-C-methyl-N-[N-methyl-4-(trifluoromethyl)anilino]carbonimidoyl]phenyl]methanesulfonamide?
The InChIKey is GQYOQXMEPHQEPM-LGJNPRDNSA-N. The full InChI is InChI=1S/C19H19F6N3O2S/c1-12-5-10-17(28(4)31(29,30)19(23,24)25)16(11-12)13(2)26-27(3)15-8-6-14(7-9-15)18(20,21)22/h5-11H,1-4H3/b26-13+.
What are the key properties of 1,1,1-trifluoro-N-methyl-N-[4-methyl-2-[(E)-C-methyl-N-[N-methyl-4-(trifluoromethyl)anilino]carbonimidoyl]phenyl]methanesulfonamide?
1,1,1-trifluoro-N-methyl-N-[4-methyl-2-[(E)-C-methyl-N-[N-methyl-4-(trifluoromethyl)anilino]carbonimidoyl]phenyl]methanesulfonamide has a molecular weight of 467.44 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-methyl-N-[4-methyl-2-[(E)-C-methyl-N-[N-methyl-4-(trifluoromethyl)anilino]carbonimidoyl]phenyl]methanesulfonamide is sourced from PubChem (CID 143554363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).