ethyl N-ethyl-N-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]propylideneamino]carbamate

C16H22F3N3O4S — CID 143554361

IUPACethyl N-ethyl-N-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]propylideneamino]carbamate
SMILESCCOC(=O)N(CC)/N=C(\CC)c1cc(C)ccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H22F3N3O4S/c1-5-13(20-22(6-2)15(23)26-7-3)12-10-11(4)8-9-14(12)21-27(24,25)16(17,18)19/h8-10,21H,5-7H2,1-4H3/b20-13+
InChIKeyHJWLJYRHTVEOSX-DEDYPNTBSA-N
MW409.43 g/mol
LogP3.85
Rot. Bonds7

About ethyl N-ethyl-N-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]propylideneamino]carbamate

ethyl N-ethyl-N-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]propylideneamino]carbamate (PubChem CID 143554361) has the molecular formula C16H22F3N3O4S and a molecular weight of 409.43 g/mol. Its IUPAC name is ethyl N-ethyl-N-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]propylideneamino]carbamate.

Molecular Properties

Compound Nameethyl N-ethyl-N-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]propylideneamino]carbamate
PubChem CID143554361
Molecular FormulaC16H22F3N3O4S
Molecular Weight409.43 g/mol
Exact Mass409.13
IUPAC Nameethyl N-ethyl-N-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]propylideneamino]carbamate
SMILESCCOC(=O)N(CC)/N=C(\CC)c1cc(C)ccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H22F3N3O4S/c1-5-13(20-22(6-2)15(23)26-7-3)12-10-11(4)8-9-14(12)21-27(24,25)16(17,18)19/h8-10,21H,5-7H2,1-4H3/b20-13+
InChIKeyHJWLJYRHTVEOSX-DEDYPNTBSA-N
XLogP3.85
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-C-ethyl-N-pentan-3-yloxycarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 143205475
N-[2-[(E)-C-ethyl-N-(3-methylbut-2-enoxy)carbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 143205636
N-[4-chloro-2-[(Z)-C-ethyl-N-(4-methylphenoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 24936140
N-[4-chloro-2-[(E)-C-ethyl-N-(4-methylphenoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 59021081
N-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]ethylideneamino]-N-phenylacetamide
CID 143554368
N-[2-[(E)-N-(2,5-dichloro-N-ethylanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide;ethane
CID 143554323
1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide
CID 143205486
N-[4-chloro-2-[C-ethyl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91037463
N-[2-[(E)-N-(2,5-dichloro-N-propylanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 143554349
1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-phenyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide
CID 143205484
ethyl 5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 150114167
ethyl N-[(Z)-1-[5-chloro-2-(methylamino)phenyl]ethylideneamino]-N-ethylcarbamate
CID 90693030

Frequently Asked Questions

What is the IUPAC name of ethyl N-ethyl-N-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]propylideneamino]carbamate?
The IUPAC name of ethyl N-ethyl-N-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]propylideneamino]carbamate (CID 143554361) is ethyl N-ethyl-N-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]propylideneamino]carbamate.
What is the SMILES notation for ethyl N-ethyl-N-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]propylideneamino]carbamate?
The canonical SMILES for ethyl N-ethyl-N-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]propylideneamino]carbamate is CCOC(=O)N(CC)/N=C(\CC)c1cc(C)ccc1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl N-ethyl-N-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]propylideneamino]carbamate?
The InChIKey is HJWLJYRHTVEOSX-DEDYPNTBSA-N. The full InChI is InChI=1S/C16H22F3N3O4S/c1-5-13(20-22(6-2)15(23)26-7-3)12-10-11(4)8-9-14(12)21-27(24,25)16(17,18)19/h8-10,21H,5-7H2,1-4H3/b20-13+.
What are the key properties of ethyl N-ethyl-N-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]propylideneamino]carbamate?
ethyl N-ethyl-N-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]propylideneamino]carbamate has a molecular weight of 409.43 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-ethyl-N-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]propylideneamino]carbamate is sourced from PubChem (CID 143554361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).