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

C31H37FN4O6S — CID 69474958

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

2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-fluorophenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-4,5-dimethoxybenzenesulfonamide (PubChem CID 69474958) has the molecular formula C31H37FN4O6S and a molecular weight of 612.72 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-(3,4-dimethyl-1,2-oxazol-5-yl)-4,5-dimethoxybenzenesulfonamide.

Molecular Properties

• Compound Name: 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-fluorophenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-4,5-dimethoxybenzenesulfonamide
• PubChem CID: 69474958
• Molecular Formula: C31H37FN4O6S
• Molecular Weight: 612.72 g/mol
• Exact Mass: 612.24
• IUPAC Name: 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-fluorophenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-4,5-dimethoxybenzenesulfonamide
• SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2cc(OC)c(OC)cc2S(=O)(=O)Nc2onc(C)c2C)cc1F
• InChI: InChI=1S/C31H37FN4O6S/c1-6-7-10-28-33-31(13-8-9-14-31)30(37)36(28)18-22-12-11-21(15-24(22)32)23-16-25(40-4)26(41-5)17-27(23)43(38,39)35-29-19(2)20(3)34-42-29/h11-12,15-17,35H,6-10,13-14,18H2,1-5H3
• InChIKey: UJSWCKJRSPENAL-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 123.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.72
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(3,4-dimethyl-1,2-oxazol-5-yl)-4,5-dimethoxybenzenesulfonamide?

The IUPAC name of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-fluorophenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-4,5-dimethoxybenzenesulfonamide (CID 69474958) is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-fluorophenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-4,5-dimethoxybenzenesulfonamide.

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-(3,4-dimethyl-1,2-oxazol-5-yl)-4,5-dimethoxybenzenesulfonamide?

The canonical SMILES for 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-fluorophenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-4,5-dimethoxybenzenesulfonamide is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2cc(OC)c(OC)cc2S(=O)(=O)Nc2onc(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-(3,4-dimethyl-1,2-oxazol-5-yl)-4,5-dimethoxybenzenesulfonamide?

The InChIKey is UJSWCKJRSPENAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN4O6S/c1-6-7-10-28-33-31(13-8-9-14-31)30(37)36(28)18-22-12-11-21(15-24(22)32)23-16-25(40-4)26(41-5)17-27(23)43(38,39)35-29-19(2)20(3)34-42-29/h11-12,15-17,35H,6-10,13-14,18H2,1-5H3.

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-(3,4-dimethyl-1,2-oxazol-5-yl)-4,5-dimethoxybenzenesulfonamide?

2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-fluorophenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-4,5-dimethoxybenzenesulfonamide has a molecular weight of 612.72 g/mol, XLogP of 6.16, 11 rotatable bonds, 1 hydrogen bond donors, and 8 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-(3,4-dimethyl-1,2-oxazol-5-yl)-4,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 69474958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).