N-[2-[(E)-N-[(4-cyanophenyl)methoxy]-C-phenylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide

C23H18F3N3O3S — CID 143205687

IUPACN-[2-[(E)-N-[(4-cyanophenyl)methoxy]-C-phenylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCc1ccc(NS(=O)(=O)C(F)(F)F)c(/C(=N/OCc2ccc(C#N)cc2)c2ccccc2)c1
InChIInChI=1S/C23H18F3N3O3S/c1-16-7-12-21(29-33(30,31)23(24,25)26)20(13-16)22(19-5-3-2-4-6-19)28-32-15-18-10-8-17(14-27)9-11-18/h2-13,29H,15H2,1H3/b28-22+
InChIKeyPPSDESSLYYGFAS-XAYXJRQQSA-N
MW473.48 g/mol
LogP5.10
Rot. Bonds7

About N-[2-[(E)-N-[(4-cyanophenyl)methoxy]-C-phenylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide

N-[2-[(E)-N-[(4-cyanophenyl)methoxy]-C-phenylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 143205687) has the molecular formula C23H18F3N3O3S and a molecular weight of 473.48 g/mol. Its IUPAC name is N-[2-[(E)-N-[(4-cyanophenyl)methoxy]-C-phenylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-[(E)-N-[(4-cyanophenyl)methoxy]-C-phenylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID143205687
Molecular FormulaC23H18F3N3O3S
Molecular Weight473.48 g/mol
Exact Mass473.10
IUPAC NameN-[2-[(E)-N-[(4-cyanophenyl)methoxy]-C-phenylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCc1ccc(NS(=O)(=O)C(F)(F)F)c(/C(=N/OCc2ccc(C#N)cc2)c2ccccc2)c1
InChIInChI=1S/C23H18F3N3O3S/c1-16-7-12-21(29-33(30,31)23(24,25)26)20(13-16)22(19-5-3-2-4-6-19)28-32-15-18-10-8-17(14-27)9-11-18/h2-13,29H,15H2,1H3/b28-22+
InChIKeyPPSDESSLYYGFAS-XAYXJRQQSA-N
XLogP5.10
TPSA91.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.48
LogP ≤ 55.10
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

1,1,1-trifluoro-N-[2-[(E)-N-[(4-methoxyphenyl)methoxy]-C-phenylcarbonimidoyl]-4-methylphenyl]methanesulfonamide
CID 143205609
1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-phenyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide
CID 143205484
N-[4-chloro-2-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91544664
ethane;1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methanesulfonamide
CID 143205572
N'-[(4-cyanophenyl)methoxy]benzenecarboximidamide
CID 2479295
N-[2-[(E)-N-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 143205663
1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide
CID 143205486
ethane;4-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]benzonitrile
CID 145492702
4-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]benzonitrile
CID 46566994
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
2-(4-cyanophenoxy)-N-(4-methyl-2-phenylmethoxyphenyl)acetamide
CID 55889578

Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-N-[(4-cyanophenyl)methoxy]-C-phenylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-[(E)-N-[(4-cyanophenyl)methoxy]-C-phenylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide (CID 143205687) is N-[2-[(E)-N-[(4-cyanophenyl)methoxy]-C-phenylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-[(E)-N-[(4-cyanophenyl)methoxy]-C-phenylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-[(E)-N-[(4-cyanophenyl)methoxy]-C-phenylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide is Cc1ccc(NS(=O)(=O)C(F)(F)F)c(/C(=N/OCc2ccc(C#N)cc2)c2ccccc2)c1.
What is the InChIKey of N-[2-[(E)-N-[(4-cyanophenyl)methoxy]-C-phenylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is PPSDESSLYYGFAS-XAYXJRQQSA-N. The full InChI is InChI=1S/C23H18F3N3O3S/c1-16-7-12-21(29-33(30,31)23(24,25)26)20(13-16)22(19-5-3-2-4-6-19)28-32-15-18-10-8-17(14-27)9-11-18/h2-13,29H,15H2,1H3/b28-22+.
What are the key properties of N-[2-[(E)-N-[(4-cyanophenyl)methoxy]-C-phenylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide?
N-[2-[(E)-N-[(4-cyanophenyl)methoxy]-C-phenylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 473.48 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-N-[(4-cyanophenyl)methoxy]-C-phenylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 143205687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).