N-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]ethylideneamino]-N-phenylacetamide

C18H18F3N3O3S — CID 143554368

IUPACN-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]ethylideneamino]-N-phenylacetamide
SMILESCC(=O)N(/N=C(\C)c1cc(C)ccc1NS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C18H18F3N3O3S/c1-12-9-10-17(23-28(26,27)18(19,20)21)16(11-12)13(2)22-24(14(3)25)15-7-5-4-6-8-15/h4-11,23H,1-3H3/b22-13+
InChIKeyJHFIIIOOZIZQMZ-LPYMAVHISA-N
MW413.42 g/mol
LogP4.03
Rot. Bonds5

About N-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]ethylideneamino]-N-phenylacetamide

N-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]ethylideneamino]-N-phenylacetamide (PubChem CID 143554368) has the molecular formula C18H18F3N3O3S and a molecular weight of 413.42 g/mol. Its IUPAC name is N-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]ethylideneamino]-N-phenylacetamide.

Molecular Properties

Compound NameN-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]ethylideneamino]-N-phenylacetamide
PubChem CID143554368
Molecular FormulaC18H18F3N3O3S
Molecular Weight413.42 g/mol
Exact Mass413.10
IUPAC NameN-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]ethylideneamino]-N-phenylacetamide
SMILESCC(=O)N(/N=C(\C)c1cc(C)ccc1NS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C18H18F3N3O3S/c1-12-9-10-17(23-28(26,27)18(19,20)21)16(11-12)13(2)22-24(14(3)25)15-7-5-4-6-8-15/h4-11,23H,1-3H3/b22-13+
InChIKeyJHFIIIOOZIZQMZ-LPYMAVHISA-N
XLogP4.03
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 54.03
H-Bond Donors ≤ 51
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

1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide
CID 143205486
N-[2-[(E)-N-(N-ethylanilino)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 143554468
N-[2-[(E)-N-(2,5-dichloro-N-ethylanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide;ethane
CID 143554323
N-[2-[(E)-N-(2,5-dichloro-N-propylanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 143554349
ethane;1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methanesulfonamide
CID 143205572
1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-phenyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide
CID 143205484
N-[2-[(E)-N-[(2,3-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 143205639
ethyl N-ethyl-N-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]propylideneamino]carbamate
CID 143554361
ethane;1-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]ethylideneamino]-3-[4-(trifluoromethyl)phenyl]urea;propane
CID 143554548
N-[2-[(E)-N-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 143205663
5-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
CID 51113768
N-[4-chloro-2-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91544664

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]ethylideneamino]-N-phenylacetamide?
The IUPAC name of N-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]ethylideneamino]-N-phenylacetamide (CID 143554368) is N-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]ethylideneamino]-N-phenylacetamide.
What is the SMILES notation for N-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]ethylideneamino]-N-phenylacetamide?
The canonical SMILES for N-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]ethylideneamino]-N-phenylacetamide is CC(=O)N(/N=C(\C)c1cc(C)ccc1NS(=O)(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of N-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]ethylideneamino]-N-phenylacetamide?
The InChIKey is JHFIIIOOZIZQMZ-LPYMAVHISA-N. The full InChI is InChI=1S/C18H18F3N3O3S/c1-12-9-10-17(23-28(26,27)18(19,20)21)16(11-12)13(2)22-24(14(3)25)15-7-5-4-6-8-15/h4-11,23H,1-3H3/b22-13+.
What are the key properties of N-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]ethylideneamino]-N-phenylacetamide?
N-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]ethylideneamino]-N-phenylacetamide has a molecular weight of 413.42 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]ethylideneamino]-N-phenylacetamide is sourced from PubChem (CID 143554368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).