2-[4-[[2-butyl-4-(6-methylpyridazin-3-yl)imidazol-1-yl]methyl]phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide

C29H29FN6O3S — CID 44556357

About 2-[4-[[2-butyl-4-(6-methylpyridazin-3-yl)imidazol-1-yl]methyl]phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide

2-[4-[[2-butyl-4-(6-methylpyridazin-3-yl)imidazol-1-yl]methyl]phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide (PubChem CID 44556357) has the molecular formula C29H29FN6O3S and a molecular weight of 560.66 g/mol. Its IUPAC name is 2-[4-[[2-butyl-4-(6-methylpyridazin-3-yl)imidazol-1-yl]methyl]phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2-[4-[[2-butyl-4-(6-methylpyridazin-3-yl)imidazol-1-yl]methyl]phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
• PubChem CID: 44556357
• Molecular Formula: C29H29FN6O3S
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.20
• IUPAC Name: 2-[4-[[2-butyl-4-(6-methylpyridazin-3-yl)imidazol-1-yl]methyl]phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
• SMILES: CCCCc1nc(-c2ccc(C)nn2)cn1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2F)cc1
• InChI: InChI=1S/C29H29FN6O3S/c1-4-5-10-27-31-25(24-16-11-19(2)32-33-24)18-36(27)17-21-12-14-22(15-13-21)23-8-6-7-9-26(23)40(37,38)35-29-28(30)20(3)39-34-29/h6-9,11-16,18H,4-5,10,17H2,1-3H3,(H,34,35)
• InChIKey: LPWXWPRFHFSWIH-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 115.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-4-(6-methylpyridazin-3-yl)imidazol-1-yl]methyl]phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?

The IUPAC name of 2-[4-[[2-butyl-4-(6-methylpyridazin-3-yl)imidazol-1-yl]methyl]phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide (CID 44556357) is 2-[4-[[2-butyl-4-(6-methylpyridazin-3-yl)imidazol-1-yl]methyl]phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide.

What is the SMILES notation for 2-[4-[[2-butyl-4-(6-methylpyridazin-3-yl)imidazol-1-yl]methyl]phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?

The canonical SMILES for 2-[4-[[2-butyl-4-(6-methylpyridazin-3-yl)imidazol-1-yl]methyl]phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide is CCCCc1nc(-c2ccc(C)nn2)cn1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2F)cc1.

What is the InChIKey of 2-[4-[[2-butyl-4-(6-methylpyridazin-3-yl)imidazol-1-yl]methyl]phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?

The InChIKey is LPWXWPRFHFSWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O3S/c1-4-5-10-27-31-25(24-16-11-19(2)32-33-24)18-36(27)17-21-12-14-22(15-13-21)23-8-6-7-9-26(23)40(37,38)35-29-28(30)20(3)39-34-29/h6-9,11-16,18H,4-5,10,17H2,1-3H3,(H,34,35).

What are the key properties of 2-[4-[[2-butyl-4-(6-methylpyridazin-3-yl)imidazol-1-yl]methyl]phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?

2-[4-[[2-butyl-4-(6-methylpyridazin-3-yl)imidazol-1-yl]methyl]phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide has a molecular weight of 560.66 g/mol, XLogP of 5.94, 10 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-(6-methylpyridazin-3-yl)imidazol-1-yl]methyl]phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 44556357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).