[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate

C25H22F3N3O7S — CID 23877777

About [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate (PubChem CID 23877777) has the molecular formula C25H22F3N3O7S and a molecular weight of 565.53 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate.

Molecular Properties

• Compound Name: [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate
• PubChem CID: 23877777
• Molecular Formula: C25H22F3N3O7S
• Molecular Weight: 565.53 g/mol
• Exact Mass: 565.11
• IUPAC Name: [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)Nc3ccc(F)c(F)c3F)cc2)cc1
• InChI: InChI=1S/C25H22F3N3O7S/c1-15(32)29-16-3-9-19(10-4-16)39(35,36)31(2)17-5-7-18(8-6-17)37-14-23(34)38-13-22(33)30-21-12-11-20(26)24(27)25(21)28/h3-12H,13-14H2,1-2H3,(H,29,32)(H,30,33)
• InChIKey: CNVONNDZBLQFNY-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.53
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate?

The IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate (CID 23877777) is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate.

What is the SMILES notation for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate?

The canonical SMILES for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate is CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)Nc3ccc(F)c(F)c3F)cc2)cc1.

What is the InChIKey of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate?

The InChIKey is CNVONNDZBLQFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O7S/c1-15(32)29-16-3-9-19(10-4-16)39(35,36)31(2)17-5-7-18(8-6-17)37-14-23(34)38-13-22(33)30-21-12-11-20(26)24(27)25(21)28/h3-12H,13-14H2,1-2H3,(H,29,32)(H,30,33).

What are the key properties of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate?

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate has a molecular weight of 565.53 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate is sourced from PubChem (CID 23877777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).