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

C36H47FN4O7S — CID 22575003

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

2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2-fluoroethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide (PubChem CID 22575003) has the molecular formula C36H47FN4O7S and a molecular weight of 698.86 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-fluoroethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2-fluoroethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide
• PubChem CID: 22575003
• Molecular Formula: C36H47FN4O7S
• Molecular Weight: 698.86 g/mol
• Exact Mass: 698.31
• IUPAC Name: 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2-fluoroethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide
• SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)N(COCCOC)c2noc(C)c2C)c(COCCF)c1
• InChI: InChI=1S/C36H47FN4O7S/c1-5-6-13-33-38-36(16-9-10-17-36)35(42)40(33)23-28-14-15-30(29(22-28)24-46-19-18-37)31-11-7-8-12-32(31)49(43,44)41(25-47-21-20-45-4)34-26(2)27(3)48-39-34/h7-8,11-12,14-15,22H,5-6,9-10,13,16-21,23-25H2,1-4H3
• InChIKey: LWROEPUXQUTFPV-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 123.77 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.86
LogP ≤ 5	6.50
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-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2-fluoroethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide?

The IUPAC name of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2-fluoroethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide (CID 22575003) is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2-fluoroethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)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-fluoroethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide?

The canonical SMILES for 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2-fluoroethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)N(COCCOC)c2noc(C)c2C)c(COCCF)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-fluoroethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide?

The InChIKey is LWROEPUXQUTFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47FN4O7S/c1-5-6-13-33-38-36(16-9-10-17-36)35(42)40(33)23-28-14-15-30(29(22-28)24-46-19-18-37)31-11-7-8-12-32(31)49(43,44)41(25-47-21-20-45-4)34-26(2)27(3)48-39-34/h7-8,11-12,14-15,22H,5-6,9-10,13,16-21,23-25H2,1-4H3.

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-fluoroethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide?

2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2-fluoroethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide has a molecular weight of 698.86 g/mol, XLogP of 6.50, 18 rotatable bonds, 0 hydrogen bond donors, and 9 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-fluoroethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide is sourced from PubChem (CID 22575003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).