4-fluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide

C26H27FN4O7S — CID 56966771

About 4-fluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide

4-fluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide (PubChem CID 56966771) has the molecular formula C26H27FN4O7S and a molecular weight of 558.59 g/mol. Its IUPAC name is 4-fluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide
• PubChem CID: 56966771
• Molecular Formula: C26H27FN4O7S
• Molecular Weight: 558.59 g/mol
• Exact Mass: 558.16
• IUPAC Name: 4-fluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide
• SMILES: COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)c(OCCOCCO)c(OC)c1
• InChI: InChI=1S/C26H27FN4O7S/c1-35-18-15-22(24(23(16-18)36-2)38-14-13-37-12-11-32)30-25-26(29-21-6-4-3-5-20(21)28-25)31-39(33,34)19-9-7-17(27)8-10-19/h3-10,15-16,32H,11-14H2,1-2H3,(H,28,30)(H,29,31)
• InChIKey: ISWJBTDDINAMND-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 141.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.59
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide?

The IUPAC name of 4-fluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide (CID 56966771) is 4-fluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide.

What is the SMILES notation for 4-fluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide?

The canonical SMILES for 4-fluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide is COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)c(OCCOCCO)c(OC)c1.

What is the InChIKey of 4-fluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide?

The InChIKey is ISWJBTDDINAMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O7S/c1-35-18-15-22(24(23(16-18)36-2)38-14-13-37-12-11-32)30-25-26(29-21-6-4-3-5-20(21)28-25)31-39(33,34)19-9-7-17(27)8-10-19/h3-10,15-16,32H,11-14H2,1-2H3,(H,28,30)(H,29,31).

What are the key properties of 4-fluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide?

4-fluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide has a molecular weight of 558.59 g/mol, XLogP of 3.72, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide is sourced from PubChem (CID 56966771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).