N-[4-chloro-2-[(Z)-C-ethyl-N-(4-methylphenoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide

C17H16ClF3N2O3S — CID 24936140

IUPACN-[4-chloro-2-[(Z)-C-ethyl-N-(4-methylphenoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC/C(=N/Oc1ccc(C)cc1)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H16ClF3N2O3S/c1-3-15(22-26-13-7-4-11(2)5-8-13)14-10-12(18)6-9-16(14)23-27(24,25)17(19,20)21/h4-10,23H,3H2,1-2H3/b22-15-
InChIKeyBKVATKMJSZAEIH-JCMHNJIXSA-N
MW420.84 g/mol
LogP5.10
Rot. Bonds6

About N-[4-chloro-2-[(Z)-C-ethyl-N-(4-methylphenoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide

N-[4-chloro-2-[(Z)-C-ethyl-N-(4-methylphenoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 24936140) has the molecular formula C17H16ClF3N2O3S and a molecular weight of 420.84 g/mol. Its IUPAC name is N-[4-chloro-2-[(Z)-C-ethyl-N-(4-methylphenoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(Z)-C-ethyl-N-(4-methylphenoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID24936140
Molecular FormulaC17H16ClF3N2O3S
Molecular Weight420.84 g/mol
Exact Mass420.05
IUPAC NameN-[4-chloro-2-[(Z)-C-ethyl-N-(4-methylphenoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC/C(=N/Oc1ccc(C)cc1)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H16ClF3N2O3S/c1-3-15(22-26-13-7-4-11(2)5-8-13)14-10-12(18)6-9-16(14)23-27(24,25)17(19,20)21/h4-10,23H,3H2,1-2H3/b22-15-
InChIKeyBKVATKMJSZAEIH-JCMHNJIXSA-N
XLogP5.10
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.84
LogP ≤ 55.10
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

N-[4-chloro-2-[(E)-C-ethyl-N-(4-methylphenoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 59021081
N-[4-chloro-2-[C-ethyl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91037463
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
N-[2-[(E)-C-ethyl-N-pentan-3-yloxycarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 143205475
N-[4-chloro-2-(N-ethoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 90883012
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)-C-ethyl-N-(3-methylbut-2-enoxy)carbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 143205636
N-[4-chloro-2-(N-cyclohexyloxy-C-propylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91245439
(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenoxy]propan-1-imine
CID 88957426
N-[4-chloro-2-[C-methyl-N-(2-methylphenoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91563126

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(Z)-C-ethyl-N-(4-methylphenoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[4-chloro-2-[(Z)-C-ethyl-N-(4-methylphenoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 24936140) is N-[4-chloro-2-[(Z)-C-ethyl-N-(4-methylphenoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[4-chloro-2-[(Z)-C-ethyl-N-(4-methylphenoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[4-chloro-2-[(Z)-C-ethyl-N-(4-methylphenoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide is CC/C(=N/Oc1ccc(C)cc1)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[4-chloro-2-[(Z)-C-ethyl-N-(4-methylphenoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is BKVATKMJSZAEIH-JCMHNJIXSA-N. The full InChI is InChI=1S/C17H16ClF3N2O3S/c1-3-15(22-26-13-7-4-11(2)5-8-13)14-10-12(18)6-9-16(14)23-27(24,25)17(19,20)21/h4-10,23H,3H2,1-2H3/b22-15-.
What are the key properties of N-[4-chloro-2-[(Z)-C-ethyl-N-(4-methylphenoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
N-[4-chloro-2-[(Z)-C-ethyl-N-(4-methylphenoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 420.84 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(Z)-C-ethyl-N-(4-methylphenoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 24936140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).