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

C38H52F2N4O6SSi — CID 22574718

About 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2,2-difluoroethoxymethyl)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-difluoroethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide (PubChem CID 22574718) has the molecular formula C38H52F2N4O6SSi and a molecular weight of 759.00 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-difluoroethoxymethyl)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-difluoroethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide
• PubChem CID: 22574718
• Molecular Formula: C38H52F2N4O6SSi
• Molecular Weight: 759.00 g/mol
• Exact Mass: 758.33
• IUPAC Name: 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2,2-difluoroethoxymethyl)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(COCC(F)F)c1
• InChI: InChI=1S/C38H52F2N4O6SSi/c1-7-8-15-35-41-38(18-11-12-19-38)37(45)43(35)23-29-16-17-31(30(22-29)24-49-25-34(39)40)32-13-9-10-14-33(32)51(46,47)44(26-48-20-21-52(4,5)6)36-27(2)28(3)42-50-36/h9-10,13-14,16-17,22,34H,7-8,11-12,15,18-21,23-26H2,1-6H3
• InChIKey: KHEIHJIGKOUEML-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 114.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.00
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-difluoroethoxymethyl)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-difluoroethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide (CID 22574718) is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2,2-difluoroethoxymethyl)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-difluoroethoxymethyl)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-difluoroethoxymethyl)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(COCC(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-difluoroethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide?

The InChIKey is KHEIHJIGKOUEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52F2N4O6SSi/c1-7-8-15-35-41-38(18-11-12-19-38)37(45)43(35)23-29-16-17-31(30(22-29)24-49-25-34(39)40)32-13-9-10-14-33(32)51(46,47)44(26-48-20-21-52(4,5)6)36-27(2)28(3)42-50-36/h9-10,13-14,16-17,22,34H,7-8,11-12,15,18-21,23-26H2,1-6H3.

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-difluoroethoxymethyl)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-difluoroethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide has a molecular weight of 759.00 g/mol, XLogP of 8.49, 18 rotatable bonds, 0 hydrogen bond donors, and 8 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-difluoroethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide is sourced from PubChem (CID 22574718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).