1,1,1-trifluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide

C21H23F3N4O7S — CID 56966767

About 1,1,1-trifluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide

1,1,1-trifluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide (PubChem CID 56966767) has the molecular formula C21H23F3N4O7S and a molecular weight of 532.50 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide
• PubChem CID: 56966767
• Molecular Formula: C21H23F3N4O7S
• Molecular Weight: 532.50 g/mol
• Exact Mass: 532.12
• IUPAC Name: 1,1,1-trifluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide
• SMILES: COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)C(F)(F)F)c(OCCOCCO)c(OC)c1
• InChI: InChI=1S/C21H23F3N4O7S/c1-32-13-11-16(18(17(12-13)33-2)35-10-9-34-8-7-29)27-19-20(28-36(30,31)21(22,23)24)26-15-6-4-3-5-14(15)25-19/h3-6,11-12,29H,7-10H2,1-2H3,(H,25,27)(H,26,28)
• InChIKey: JVQUVTTWZNDKKI-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 141.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.50
LogP ≤ 5	3.04
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 1,1,1-trifluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide?

The IUPAC name of 1,1,1-trifluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide (CID 56966767) is 1,1,1-trifluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide.

What is the SMILES notation for 1,1,1-trifluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide?

The canonical SMILES for 1,1,1-trifluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide is COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)C(F)(F)F)c(OCCOCCO)c(OC)c1.

What is the InChIKey of 1,1,1-trifluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide?

The InChIKey is JVQUVTTWZNDKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O7S/c1-32-13-11-16(18(17(12-13)33-2)35-10-9-34-8-7-29)27-19-20(28-36(30,31)21(22,23)24)26-15-6-4-3-5-14(15)25-19/h3-6,11-12,29H,7-10H2,1-2H3,(H,25,27)(H,26,28).

What are the key properties of 1,1,1-trifluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide?

1,1,1-trifluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide has a molecular weight of 532.50 g/mol, XLogP of 3.04, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide is sourced from PubChem (CID 56966767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).