3-methoxy-N-[4-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylphenyl]benzamide

C23H18F4N2O3S — CID 23097634

About 3-methoxy-N-[4-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylphenyl]benzamide

3-methoxy-N-[4-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylphenyl]benzamide (PubChem CID 23097634) has the molecular formula C23H18F4N2O3S and a molecular weight of 478.47 g/mol. Its IUPAC name is 3-methoxy-N-[4-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[4-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylphenyl]benzamide
• PubChem CID: 23097634
• Molecular Formula: C23H18F4N2O3S
• Molecular Weight: 478.47 g/mol
• Exact Mass: 478.10
• IUPAC Name: 3-methoxy-N-[4-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylphenyl]benzamide
• SMILES: COc1cccc(C(=O)Nc2ccc(SC(C)C(=O)Nc3c(F)c(F)cc(F)c3F)cc2)c1
• InChI: InChI=1S/C23H18F4N2O3S/c1-12(22(30)29-21-19(26)17(24)11-18(25)20(21)27)33-16-8-6-14(7-9-16)28-23(31)13-4-3-5-15(10-13)32-2/h3-12H,1-2H3,(H,28,31)(H,29,30)
• InChIKey: APOOUWWPHZLMIP-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.47
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[4-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylphenyl]benzamide?

The IUPAC name of 3-methoxy-N-[4-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylphenyl]benzamide (CID 23097634) is 3-methoxy-N-[4-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylphenyl]benzamide.

What is the SMILES notation for 3-methoxy-N-[4-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylphenyl]benzamide?

The canonical SMILES for 3-methoxy-N-[4-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylphenyl]benzamide is COc1cccc(C(=O)Nc2ccc(SC(C)C(=O)Nc3c(F)c(F)cc(F)c3F)cc2)c1.

What is the InChIKey of 3-methoxy-N-[4-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylphenyl]benzamide?

The InChIKey is APOOUWWPHZLMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N2O3S/c1-12(22(30)29-21-19(26)17(24)11-18(25)20(21)27)33-16-8-6-14(7-9-16)28-23(31)13-4-3-5-15(10-13)32-2/h3-12H,1-2H3,(H,28,31)(H,29,30).

What are the key properties of 3-methoxy-N-[4-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylphenyl]benzamide?

3-methoxy-N-[4-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylphenyl]benzamide has a molecular weight of 478.47 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[4-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 23097634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).