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)-4-methoxybenzenesulfonamide

C30H34ClFN4O5S — CID 22574678

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)-4-methoxybenzenesulfonamide

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)-4-methoxybenzenesulfonamide (PubChem CID 22574678) has the molecular formula C30H34ClFN4O5S and a molecular weight of 617.14 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)-4-methoxybenzenesulfonamide.

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)-4-methoxybenzenesulfonamide
• PubChem CID: 22574678
• Molecular Formula: C30H34ClFN4O5S
• Molecular Weight: 617.14 g/mol
• Exact Mass: 616.19
• 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)-4-methoxybenzenesulfonamide
• SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc1cc(F)c(-c2cc(OC)ccc2S(=O)(=O)Nc2noc(C)c2C)cc1Cl
• InChI: InChI=1S/C30H34ClFN4O5S/c1-5-6-9-27-33-30(12-7-8-13-30)29(37)36(27)17-20-14-25(32)22(16-24(20)31)23-15-21(40-4)10-11-26(23)42(38,39)35-28-18(2)19(3)41-34-28/h10-11,14-16H,5-9,12-13,17H2,1-4H3,(H,34,35)
• InChIKey: UCDBXBIMTLPYCX-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 114.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.14
LogP ≤ 5	6.80
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]-5-chloro-2-fluorophenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-4-methoxybenzenesulfonamide?

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)-4-methoxybenzenesulfonamide (CID 22574678) 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)-4-methoxybenzenesulfonamide.

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)-4-methoxybenzenesulfonamide?

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)-4-methoxybenzenesulfonamide is CCCCC1=NC2(CCCC2)C(=O)N1Cc1cc(F)c(-c2cc(OC)ccc2S(=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)-4-methoxybenzenesulfonamide?

The InChIKey is UCDBXBIMTLPYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN4O5S/c1-5-6-9-27-33-30(12-7-8-13-30)29(37)36(27)17-20-14-25(32)22(16-24(20)31)23-15-21(40-4)10-11-26(23)42(38,39)35-28-18(2)19(3)41-34-28/h10-11,14-16H,5-9,12-13,17H2,1-4H3,(H,34,35).

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)-4-methoxybenzenesulfonamide?

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)-4-methoxybenzenesulfonamide has a molecular weight of 617.14 g/mol, XLogP of 6.80, 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]-5-chloro-2-fluorophenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 22574678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).