N-[2-[(E)-N-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide

C19H15F9N2O3S — CID 143205663

About N-[2-[(E)-N-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide

N-[2-[(E)-N-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 143205663) has the molecular formula C19H15F9N2O3S and a molecular weight of 522.39 g/mol. Its IUPAC name is N-[2-[(E)-N-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[(E)-N-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
• PubChem CID: 143205663
• Molecular Formula: C19H15F9N2O3S
• Molecular Weight: 522.39 g/mol
• Exact Mass: 522.07
• IUPAC Name: N-[2-[(E)-N-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
• SMILES: C/C(=N\OCc1ccc(C(F)(F)F)cc1C(F)(F)F)c1cc(C)ccc1NS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C19H15F9N2O3S/c1-10-3-6-16(30-34(31,32)19(26,27)28)14(7-10)11(2)29-33-9-12-4-5-13(17(20,21)22)8-15(12)18(23,24)25/h3-8,30H,9H2,1-2H3/b29-11+
• InChIKey: WNCJVIIUSWKFKL-VPUKRXIYSA-N
• XLogP: 6.23
• TPSA: 67.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.39
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-N-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide?

The IUPAC name of N-[2-[(E)-N-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide (CID 143205663) is N-[2-[(E)-N-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide.

What is the SMILES notation for N-[2-[(E)-N-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide?

The canonical SMILES for N-[2-[(E)-N-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide is C/C(=N\OCc1ccc(C(F)(F)F)cc1C(F)(F)F)c1cc(C)ccc1NS(=O)(=O)C(F)(F)F.

What is the InChIKey of N-[2-[(E)-N-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide?

The InChIKey is WNCJVIIUSWKFKL-VPUKRXIYSA-N. The full InChI is InChI=1S/C19H15F9N2O3S/c1-10-3-6-16(30-34(31,32)19(26,27)28)14(7-10)11(2)29-33-9-12-4-5-13(17(20,21)22)8-15(12)18(23,24)25/h3-8,30H,9H2,1-2H3/b29-11+.

What are the key properties of N-[2-[(E)-N-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide?

N-[2-[(E)-N-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 522.39 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(E)-N-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 143205663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).