N-[4-chloro-2-[(E)-C-ethyl-N-[[4-(1-methoxyethenyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide

C20H20ClF3N2O4S — CID 143205521

About N-[4-chloro-2-[(E)-C-ethyl-N-[[4-(1-methoxyethenyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide

N-[4-chloro-2-[(E)-C-ethyl-N-[[4-(1-methoxyethenyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 143205521) has the molecular formula C20H20ClF3N2O4S and a molecular weight of 476.90 g/mol. Its IUPAC name is N-[4-chloro-2-[(E)-C-ethyl-N-[[4-(1-methoxyethenyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-[(E)-C-ethyl-N-[[4-(1-methoxyethenyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
• PubChem CID: 143205521
• Molecular Formula: C20H20ClF3N2O4S
• Molecular Weight: 476.90 g/mol
• Exact Mass: 476.08
• IUPAC Name: N-[4-chloro-2-[(E)-C-ethyl-N-[[4-(1-methoxyethenyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
• SMILES: C=C(OC)c1ccc(CO/N=C(\CC)c2cc(Cl)ccc2NS(=O)(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C20H20ClF3N2O4S/c1-4-18(25-30-12-14-5-7-15(8-6-14)13(2)29-3)17-11-16(21)9-10-19(17)26-31(27,28)20(22,23)24/h5-11,26H,2,4,12H2,1,3H3/b25-18+
• InChIKey: XTQBKNCYXAGGHE-XIEYBQDHSA-N
• XLogP: 5.55
• TPSA: 76.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.90
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-[4-chloro-2-[(E)-C-ethyl-N-[[4-(1-methoxyethenyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide?

The IUPAC name of N-[4-chloro-2-[(E)-C-ethyl-N-[[4-(1-methoxyethenyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 143205521) is N-[4-chloro-2-[(E)-C-ethyl-N-[[4-(1-methoxyethenyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide.

What is the SMILES notation for N-[4-chloro-2-[(E)-C-ethyl-N-[[4-(1-methoxyethenyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide?

The canonical SMILES for N-[4-chloro-2-[(E)-C-ethyl-N-[[4-(1-methoxyethenyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide is C=C(OC)c1ccc(CO/N=C(\CC)c2cc(Cl)ccc2NS(=O)(=O)C(F)(F)F)cc1.

What is the InChIKey of N-[4-chloro-2-[(E)-C-ethyl-N-[[4-(1-methoxyethenyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide?

The InChIKey is XTQBKNCYXAGGHE-XIEYBQDHSA-N. The full InChI is InChI=1S/C20H20ClF3N2O4S/c1-4-18(25-30-12-14-5-7-15(8-6-14)13(2)29-3)17-11-16(21)9-10-19(17)26-31(27,28)20(22,23)24/h5-11,26H,2,4,12H2,1,3H3/b25-18+.

What are the key properties of N-[4-chloro-2-[(E)-C-ethyl-N-[[4-(1-methoxyethenyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide?

N-[4-chloro-2-[(E)-C-ethyl-N-[[4-(1-methoxyethenyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 476.90 g/mol, XLogP of 5.55, 9 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-[[4-(1-methoxyethenyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 143205521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).