2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(1,1-difluoroethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide

C37H50F2N4O5SSi — CID 22574735

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

2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(1,1-difluoroethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide (PubChem CID 22574735) has the molecular formula C37H50F2N4O5SSi and a molecular weight of 728.98 g/mol. Its IUPAC name is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(1,1-difluoroethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(1,1-difluoroethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide
• PubChem CID: 22574735
• Molecular Formula: C37H50F2N4O5SSi
• Molecular Weight: 728.98 g/mol
• Exact Mass: 728.32
• IUPAC Name: 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(1,1-difluoroethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide
• SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)N(COCC[Si](C)(C)C)c2onc(C)c2C)c(C(C)(F)F)c1
• InChI: InChI=1S/C37H50F2N4O5SSi/c1-8-9-16-33-40-37(19-12-13-20-37)35(44)42(33)24-28-17-18-29(31(23-28)36(4,38)39)30-14-10-11-15-32(30)49(45,46)43(25-47-21-22-50(5,6)7)34-26(2)27(3)41-48-34/h10-11,14-15,17-18,23H,8-9,12-13,16,19-22,24-25H2,1-7H3
• InChIKey: BKKJGBRMYRYVJE-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 105.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.98
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(1,1-difluoroethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide?

The IUPAC name of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(1,1-difluoroethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide (CID 22574735) is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(1,1-difluoroethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide.

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

The canonical SMILES for 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(1,1-difluoroethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)N(COCC[Si](C)(C)C)c2onc(C)c2C)c(C(C)(F)F)c1.

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

The InChIKey is BKKJGBRMYRYVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50F2N4O5SSi/c1-8-9-16-33-40-37(19-12-13-20-37)35(44)42(33)24-28-17-18-29(31(23-28)36(4,38)39)30-14-10-11-15-32(30)49(45,46)43(25-47-21-22-50(5,6)7)34-26(2)27(3)41-48-34/h10-11,14-15,17-18,23H,8-9,12-13,16,19-22,24-25H2,1-7H3.

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

2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(1,1-difluoroethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide has a molecular weight of 728.98 g/mol, XLogP of 8.82, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(1,1-difluoroethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide is sourced from PubChem (CID 22574735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).