N-[4-chloro-2-[(E)-C-ethyl-N-(pyridin-3-ylmethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide

C16H15ClF3N3O3S — CID 59021165

IUPACN-[4-chloro-2-[(E)-C-ethyl-N-(pyridin-3-ylmethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC/C(=N\OCc1cccnc1)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H15ClF3N3O3S/c1-2-14(22-26-10-11-4-3-7-21-9-11)13-8-12(17)5-6-15(13)23-27(24,25)16(18,19)20/h3-9,23H,2,10H2,1H3/b22-14+
InChIKeyPXLAUFGVIXWYJA-HYARGMPZSA-N
MW421.83 g/mol
LogP4.33
Rot. Bonds7

About N-[4-chloro-2-[(E)-C-ethyl-N-(pyridin-3-ylmethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide

N-[4-chloro-2-[(E)-C-ethyl-N-(pyridin-3-ylmethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 59021165) has the molecular formula C16H15ClF3N3O3S and a molecular weight of 421.83 g/mol. Its IUPAC name is N-[4-chloro-2-[(E)-C-ethyl-N-(pyridin-3-ylmethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(E)-C-ethyl-N-(pyridin-3-ylmethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID59021165
Molecular FormulaC16H15ClF3N3O3S
Molecular Weight421.83 g/mol
Exact Mass421.05
IUPAC NameN-[4-chloro-2-[(E)-C-ethyl-N-(pyridin-3-ylmethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC/C(=N\OCc1cccnc1)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H15ClF3N3O3S/c1-2-14(22-26-10-11-4-3-7-21-9-11)13-8-12(17)5-6-15(13)23-27(24,25)16(18,19)20/h3-9,23H,2,10H2,1H3/b22-14+
InChIKeyPXLAUFGVIXWYJA-HYARGMPZSA-N
XLogP4.33
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.83
LogP ≤ 54.33
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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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(E)-C-ethyl-N-(pyridin-3-ylmethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[4-chloro-2-[(E)-C-ethyl-N-(pyridin-3-ylmethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 59021165) is N-[4-chloro-2-[(E)-C-ethyl-N-(pyridin-3-ylmethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[4-chloro-2-[(E)-C-ethyl-N-(pyridin-3-ylmethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[4-chloro-2-[(E)-C-ethyl-N-(pyridin-3-ylmethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide is CC/C(=N\OCc1cccnc1)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[4-chloro-2-[(E)-C-ethyl-N-(pyridin-3-ylmethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is PXLAUFGVIXWYJA-HYARGMPZSA-N. The full InChI is InChI=1S/C16H15ClF3N3O3S/c1-2-14(22-26-10-11-4-3-7-21-9-11)13-8-12(17)5-6-15(13)23-27(24,25)16(18,19)20/h3-9,23H,2,10H2,1H3/b22-14+.
What are the key properties of N-[4-chloro-2-[(E)-C-ethyl-N-(pyridin-3-ylmethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
N-[4-chloro-2-[(E)-C-ethyl-N-(pyridin-3-ylmethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 421.83 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(E)-C-ethyl-N-(pyridin-3-ylmethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 59021165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).