4-[(3,3-difluoroazetidin-1-yl)methyl]-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide

C29H31F2N5O6S — CID 67513911

About 4-[(3,3-difluoroazetidin-1-yl)methyl]-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide

4-[(3,3-difluoroazetidin-1-yl)methyl]-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide (PubChem CID 67513911) has the molecular formula C29H31F2N5O6S and a molecular weight of 615.66 g/mol. Its IUPAC name is 4-[(3,3-difluoroazetidin-1-yl)methyl]-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(3,3-difluoroazetidin-1-yl)methyl]-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide
• PubChem CID: 67513911
• Molecular Formula: C29H31F2N5O6S
• Molecular Weight: 615.66 g/mol
• Exact Mass: 615.20
• IUPAC Name: 4-[(3,3-difluoroazetidin-1-yl)methyl]-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide
• SMILES: COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(CN3CC(F)(F)C3)cc2)c(OCCCO)c(OC)c1
• InChI: InChI=1S/C29H31F2N5O6S/c1-40-20-14-24(26(25(15-20)41-2)42-13-5-12-37)34-27-28(33-23-7-4-3-6-22(23)32-27)35-43(38,39)21-10-8-19(9-11-21)16-36-17-29(30,31)18-36/h3-4,6-11,14-15,37H,5,12-13,16-18H2,1-2H3,(H,32,34)(H,33,35)
• InChIKey: PCMCZKDZXICPFV-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 135.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.66
LogP ≤ 5	4.40
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-[(3,3-difluoroazetidin-1-yl)methyl]-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide?

The IUPAC name of 4-[(3,3-difluoroazetidin-1-yl)methyl]-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide (CID 67513911) is 4-[(3,3-difluoroazetidin-1-yl)methyl]-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide.

What is the SMILES notation for 4-[(3,3-difluoroazetidin-1-yl)methyl]-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide?

The canonical SMILES for 4-[(3,3-difluoroazetidin-1-yl)methyl]-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide is COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(CN3CC(F)(F)C3)cc2)c(OCCCO)c(OC)c1.

What is the InChIKey of 4-[(3,3-difluoroazetidin-1-yl)methyl]-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide?

The InChIKey is PCMCZKDZXICPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N5O6S/c1-40-20-14-24(26(25(15-20)41-2)42-13-5-12-37)34-27-28(33-23-7-4-3-6-22(23)32-27)35-43(38,39)21-10-8-19(9-11-21)16-36-17-29(30,31)18-36/h3-4,6-11,14-15,37H,5,12-13,16-18H2,1-2H3,(H,32,34)(H,33,35).

What are the key properties of 4-[(3,3-difluoroazetidin-1-yl)methyl]-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide?

4-[(3,3-difluoroazetidin-1-yl)methyl]-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide has a molecular weight of 615.66 g/mol, XLogP of 4.40, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3,3-difluoroazetidin-1-yl)methyl]-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide is sourced from PubChem (CID 67513911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).