N-[2-[(E)-C-ethyl-N-(3-methylbut-2-enoxy)carbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide

C16H21F3N2O3S — CID 143205636

IUPACN-[2-[(E)-C-ethyl-N-(3-methylbut-2-enoxy)carbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC/C(=N\OCC=C(C)C)c1cc(C)ccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H21F3N2O3S/c1-5-14(20-24-9-8-11(2)3)13-10-12(4)6-7-15(13)21-25(22,23)16(17,18)19/h6-8,10,21H,5,9H2,1-4H3/b20-14+
InChIKeyJSLQLSREROWGAW-XSFVSMFZSA-N
MW378.42 g/mol
LogP4.35
Rot. Bonds7

About N-[2-[(E)-C-ethyl-N-(3-methylbut-2-enoxy)carbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide

N-[2-[(E)-C-ethyl-N-(3-methylbut-2-enoxy)carbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 143205636) has the molecular formula C16H21F3N2O3S and a molecular weight of 378.42 g/mol. Its IUPAC name is N-[2-[(E)-C-ethyl-N-(3-methylbut-2-enoxy)carbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-[(E)-C-ethyl-N-(3-methylbut-2-enoxy)carbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID143205636
Molecular FormulaC16H21F3N2O3S
Molecular Weight378.42 g/mol
Exact Mass378.12
IUPAC NameN-[2-[(E)-C-ethyl-N-(3-methylbut-2-enoxy)carbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC/C(=N\OCC=C(C)C)c1cc(C)ccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H21F3N2O3S/c1-5-14(20-24-9-8-11(2)3)13-10-12(4)6-7-15(13)21-25(22,23)16(17,18)19/h6-8,10,21H,5,9H2,1-4H3/b20-14+
InChIKeyJSLQLSREROWGAW-XSFVSMFZSA-N
XLogP4.35
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[4-chloro-2-[C-ethyl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91037463
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
ethyl N-ethyl-N-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]propylideneamino]carbamate
CID 143554361
1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide
CID 143205486
N-[4-chloro-2-[(E)-N-[(3,4-dichlorophenyl)methoxy]-C-ethylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 25096878
N-[4-chloro-2-[N-(cyclohexylmethoxy)-C-ethylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 86604003
ethane;1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methanesulfonamide
CID 143205572
N-[4-chloro-2-[(E)-C-ethyl-N-(pyridin-3-ylmethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 59021165
N-[4-chloro-2-[(E)-C-ethyl-N-[[4-(1-methoxyethenyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 143205521
N-[2-[(E)-N-[(2,3-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 143205639

Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-C-ethyl-N-(3-methylbut-2-enoxy)carbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-[(E)-C-ethyl-N-(3-methylbut-2-enoxy)carbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide (CID 143205636) is N-[2-[(E)-C-ethyl-N-(3-methylbut-2-enoxy)carbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-[(E)-C-ethyl-N-(3-methylbut-2-enoxy)carbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-[(E)-C-ethyl-N-(3-methylbut-2-enoxy)carbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide is CC/C(=N\OCC=C(C)C)c1cc(C)ccc1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[2-[(E)-C-ethyl-N-(3-methylbut-2-enoxy)carbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is JSLQLSREROWGAW-XSFVSMFZSA-N. The full InChI is InChI=1S/C16H21F3N2O3S/c1-5-14(20-24-9-8-11(2)3)13-10-12(4)6-7-15(13)21-25(22,23)16(17,18)19/h6-8,10,21H,5,9H2,1-4H3/b20-14+.
What are the key properties of N-[2-[(E)-C-ethyl-N-(3-methylbut-2-enoxy)carbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide?
N-[2-[(E)-C-ethyl-N-(3-methylbut-2-enoxy)carbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 378.42 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-C-ethyl-N-(3-methylbut-2-enoxy)carbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 143205636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).