2-[4-[[2-(3,3-difluorobutyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide

C36H46F2N4O7S — CID 22574821

About 2-[4-[[2-(3,3-difluorobutyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide

2-[4-[[2-(3,3-difluorobutyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide (PubChem CID 22574821) has the molecular formula C36H46F2N4O7S and a molecular weight of 716.85 g/mol. Its IUPAC name is 2-[4-[[2-(3,3-difluorobutyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2-[4-[[2-(3,3-difluorobutyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide
• PubChem CID: 22574821
• Molecular Formula: C36H46F2N4O7S
• Molecular Weight: 716.85 g/mol
• Exact Mass: 716.31
• IUPAC Name: 2-[4-[[2-(3,3-difluorobutyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide
• SMILES: CCOCc1cc(CN2C(=O)C3(CCCC3)N=C2CCC(C)(F)F)ccc1-c1ccccc1S(=O)(=O)N(COCCOC)c1onc(C)c1C
• InChI: InChI=1S/C36H46F2N4O7S/c1-6-47-23-28-21-27(22-41-32(15-18-35(4,37)38)39-36(34(41)43)16-9-10-17-36)13-14-29(28)30-11-7-8-12-31(30)50(44,45)42(24-48-20-19-46-5)33-25(2)26(3)40-49-33/h7-8,11-14,21H,6,9-10,15-20,22-24H2,1-5H3
• InChIKey: WDLABBGTDAVTJQ-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 123.77 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.85
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(3,3-difluorobutyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide?

The IUPAC name of 2-[4-[[2-(3,3-difluorobutyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide (CID 22574821) is 2-[4-[[2-(3,3-difluorobutyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide.

What is the SMILES notation for 2-[4-[[2-(3,3-difluorobutyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide?

The canonical SMILES for 2-[4-[[2-(3,3-difluorobutyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide is CCOCc1cc(CN2C(=O)C3(CCCC3)N=C2CCC(C)(F)F)ccc1-c1ccccc1S(=O)(=O)N(COCCOC)c1onc(C)c1C.

What is the InChIKey of 2-[4-[[2-(3,3-difluorobutyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide?

The InChIKey is WDLABBGTDAVTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46F2N4O7S/c1-6-47-23-28-21-27(22-41-32(15-18-35(4,37)38)39-36(34(41)43)16-9-10-17-36)13-14-29(28)30-11-7-8-12-31(30)50(44,45)42(24-48-20-19-46-5)33-25(2)26(3)40-49-33/h7-8,11-14,21H,6,9-10,15-20,22-24H2,1-5H3.

What are the key properties of 2-[4-[[2-(3,3-difluorobutyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide?

2-[4-[[2-(3,3-difluorobutyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide has a molecular weight of 716.85 g/mol, XLogP of 6.80, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-(3,3-difluorobutyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide is sourced from PubChem (CID 22574821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).