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

C29H29F2N5O7S — CID 56967232

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

4-(3,3-difluoroazetidine-1-carbonyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide (PubChem CID 56967232) has the molecular formula C29H29F2N5O7S and a molecular weight of 629.64 g/mol. Its IUPAC name is 4-(3,3-difluoroazetidine-1-carbonyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-(3,3-difluoroazetidine-1-carbonyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide
• PubChem CID: 56967232
• Molecular Formula: C29H29F2N5O7S
• Molecular Weight: 629.64 g/mol
• Exact Mass: 629.18
• IUPAC Name: 4-(3,3-difluoroazetidine-1-carbonyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide
• SMILES: COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C(=O)N3CC(F)(F)C3)cc2)c(OCCCO)c(OC)c1
• InChI: InChI=1S/C29H29F2N5O7S/c1-41-19-14-23(25(24(15-19)42-2)43-13-5-12-37)34-26-27(33-22-7-4-3-6-21(22)32-26)35-44(39,40)20-10-8-18(9-11-20)28(38)36-16-29(30,31)17-36/h3-4,6-11,14-15,37H,5,12-13,16-17H2,1-2H3,(H,32,34)(H,33,35)
• InChIKey: KOVGDGBLGRNMKP-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 152.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.64
LogP ≤ 5	4.04
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 4-(3,3-difluoroazetidine-1-carbonyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide?

The IUPAC name of 4-(3,3-difluoroazetidine-1-carbonyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide (CID 56967232) is 4-(3,3-difluoroazetidine-1-carbonyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide.

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

The canonical SMILES for 4-(3,3-difluoroazetidine-1-carbonyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide is COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C(=O)N3CC(F)(F)C3)cc2)c(OCCCO)c(OC)c1.

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

The InChIKey is KOVGDGBLGRNMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O7S/c1-41-19-14-23(25(24(15-19)42-2)43-13-5-12-37)34-26-27(33-22-7-4-3-6-21(22)32-26)35-44(39,40)20-10-8-18(9-11-20)28(38)36-16-29(30,31)17-36/h3-4,6-11,14-15,37H,5,12-13,16-17H2,1-2H3,(H,32,34)(H,33,35).

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

4-(3,3-difluoroazetidine-1-carbonyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide has a molecular weight of 629.64 g/mol, XLogP of 4.04, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,3-difluoroazetidine-1-carbonyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide is sourced from PubChem (CID 56967232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).