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

C37H49F3N4O5SSi — CID 22574675

About 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide (PubChem CID 22574675) has the molecular formula C37H49F3N4O5SSi and a molecular weight of 746.97 g/mol. Its IUPAC name is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide
• PubChem CID: 22574675
• Molecular Formula: C37H49F3N4O5SSi
• Molecular Weight: 746.97 g/mol
• Exact Mass: 746.31
• IUPAC Name: 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2,2,2-trifluoroethyl)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(CC(F)(F)F)c1
• InChI: InChI=1S/C37H49F3N4O5SSi/c1-7-8-15-33-41-36(18-11-12-19-36)35(45)43(33)24-28-16-17-30(29(22-28)23-37(38,39)40)31-13-9-10-14-32(31)50(46,47)44(25-48-20-21-51(4,5)6)34-26(2)27(3)42-49-34/h9-10,13-14,16-17,22H,7-8,11-12,15,18-21,23-25H2,1-6H3
• InChIKey: CYGOVNLAVUKUQV-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 105.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.97
LogP ≤ 5	8.81
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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide (CID 22574675) is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)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(CC(F)(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-(2,2,2-trifluoroethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide?

The InChIKey is CYGOVNLAVUKUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49F3N4O5SSi/c1-7-8-15-33-41-36(18-11-12-19-36)35(45)43(33)24-28-16-17-30(29(22-28)23-37(38,39)40)31-13-9-10-14-32(31)50(46,47)44(25-48-20-21-51(4,5)6)34-26(2)27(3)42-49-34/h9-10,13-14,16-17,22H,7-8,11-12,15,18-21,23-25H2,1-6H3.

What are the key properties of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide has a molecular weight of 746.97 g/mol, XLogP of 8.81, 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-(2,2,2-trifluoroethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide is sourced from PubChem (CID 22574675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).