2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-fluorophenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methoxybenzenesulfonamide

C30H35FN4O5S — CID 22574704

About 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-fluorophenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methoxybenzenesulfonamide

2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-fluorophenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methoxybenzenesulfonamide (PubChem CID 22574704) has the molecular formula C30H35FN4O5S and a molecular weight of 582.70 g/mol. Its IUPAC name is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-fluorophenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methoxybenzenesulfonamide.

Molecular Properties

• Compound Name: 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-fluorophenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methoxybenzenesulfonamide
• PubChem CID: 22574704
• Molecular Formula: C30H35FN4O5S
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.23
• IUPAC Name: 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-fluorophenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methoxybenzenesulfonamide
• SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccc(OC)cc2S(=O)(=O)Nc2noc(C)c2C)cc1F
• InChI: InChI=1S/C30H35FN4O5S/c1-5-6-9-27-32-30(14-7-8-15-30)29(36)35(27)18-22-11-10-21(16-25(22)31)24-13-12-23(39-4)17-26(24)41(37,38)34-28-19(2)20(3)40-33-28/h10-13,16-17H,5-9,14-15,18H2,1-4H3,(H,33,34)
• InChIKey: LGSAKGKNDDHTIR-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 114.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]-3-fluorophenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methoxybenzenesulfonamide?

The IUPAC name of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-fluorophenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methoxybenzenesulfonamide (CID 22574704) is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-fluorophenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methoxybenzenesulfonamide.

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

The canonical SMILES for 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-fluorophenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methoxybenzenesulfonamide is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccc(OC)cc2S(=O)(=O)Nc2noc(C)c2C)cc1F.

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

The InChIKey is LGSAKGKNDDHTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O5S/c1-5-6-9-27-32-30(14-7-8-15-30)29(36)35(27)18-22-11-10-21(16-25(22)31)24-13-12-23(39-4)17-26(24)41(37,38)34-28-19(2)20(3)40-33-28/h10-13,16-17H,5-9,14-15,18H2,1-4H3,(H,33,34).

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

2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-fluorophenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methoxybenzenesulfonamide has a molecular weight of 582.70 g/mol, XLogP of 6.15, 10 rotatable bonds, 1 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]-3-fluorophenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methoxybenzenesulfonamide is sourced from PubChem (CID 22574704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).