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

C31H37FN4O4S — CID 22574763

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

2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2-fluoroethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (PubChem CID 22574763) has the molecular formula C31H37FN4O4S and a molecular weight of 580.73 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-fluoroethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2-fluoroethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
• PubChem CID: 22574763
• Molecular Formula: C31H37FN4O4S
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.25
• IUPAC Name: 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2-fluoroethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
• SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(CCF)c1
• InChI: InChI=1S/C31H37FN4O4S/c1-4-5-12-28-33-31(16-8-9-17-31)30(37)36(28)20-23-13-14-25(24(19-23)15-18-32)26-10-6-7-11-27(26)41(38,39)35-29-21(2)22(3)34-40-29/h6-7,10-11,13-14,19,35H,4-5,8-9,12,15-18,20H2,1-3H3
• InChIKey: GVNPZEQULIMEQH-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 104.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2-fluoroethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (CID 22574763) is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2-fluoroethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)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-fluoroethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?

The canonical SMILES for 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2-fluoroethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(CCF)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-fluoroethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?

The InChIKey is GVNPZEQULIMEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN4O4S/c1-4-5-12-28-33-31(16-8-9-17-31)30(37)36(28)20-23-13-14-25(24(19-23)15-18-32)26-10-6-7-11-27(26)41(38,39)35-29-21(2)22(3)34-40-29/h6-7,10-11,13-14,19,35H,4-5,8-9,12,15-18,20H2,1-3H3.

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

2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2-fluoroethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide has a molecular weight of 580.73 g/mol, XLogP of 6.51, 11 rotatable bonds, 1 hydrogen bond donors, and 6 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-fluoroethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 22574763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).