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

C29H32ClFN4O4S — CID 22574879

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

2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-5-chloro-2-fluorophenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (PubChem CID 22574879) has the molecular formula C29H32ClFN4O4S and a molecular weight of 587.12 g/mol. Its IUPAC name is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-5-chloro-2-fluorophenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-5-chloro-2-fluorophenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
• PubChem CID: 22574879
• Molecular Formula: C29H32ClFN4O4S
• Molecular Weight: 587.12 g/mol
• Exact Mass: 586.18
• IUPAC Name: 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-5-chloro-2-fluorophenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
• SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc1cc(F)c(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)cc1Cl
• InChI: InChI=1S/C29H32ClFN4O4S/c1-4-5-12-26-32-29(13-8-9-14-29)28(36)35(26)17-20-15-24(31)22(16-23(20)30)21-10-6-7-11-25(21)40(37,38)34-27-18(2)19(3)39-33-27/h6-7,10-11,15-16H,4-5,8-9,12-14,17H2,1-3H3,(H,33,34)
• InChIKey: VOXXIDGVWMZXTG-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 104.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.12
LogP ≤ 5	6.80
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]-5-chloro-2-fluorophenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?

The IUPAC name of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-5-chloro-2-fluorophenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (CID 22574879) is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-5-chloro-2-fluorophenyl]-N-(4,5-dimethyl-1,2-oxazol-3-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]-5-chloro-2-fluorophenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?

The canonical SMILES for 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-5-chloro-2-fluorophenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is CCCCC1=NC2(CCCC2)C(=O)N1Cc1cc(F)c(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)cc1Cl.

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

The InChIKey is VOXXIDGVWMZXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN4O4S/c1-4-5-12-26-32-29(13-8-9-14-29)28(36)35(26)17-20-15-24(31)22(16-23(20)30)21-10-6-7-11-25(21)40(37,38)34-27-18(2)19(3)39-33-27/h6-7,10-11,15-16H,4-5,8-9,12-14,17H2,1-3H3,(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]-5-chloro-2-fluorophenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?

2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-5-chloro-2-fluorophenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide has a molecular weight of 587.12 g/mol, XLogP of 6.80, 9 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]-5-chloro-2-fluorophenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 22574879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).