N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide

C21H16N6O5S — CID 122306438

About N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide

N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide (PubChem CID 122306438) has the molecular formula C21H16N6O5S and a molecular weight of 464.46 g/mol. Its IUPAC name is N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

• Compound Name: N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide
• PubChem CID: 122306438
• Molecular Formula: C21H16N6O5S
• Molecular Weight: 464.46 g/mol
• Exact Mass: 464.09
• IUPAC Name: N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide
• SMILES: Cn1c(=O)oc2ccc(S(=O)(=O)Nc3ccc(Oc4ccc(-n5ccnc5)nn4)cc3)cc21
• InChI: InChI=1S/C21H16N6O5S/c1-26-17-12-16(6-7-18(17)32-21(26)28)33(29,30)25-14-2-4-15(5-3-14)31-20-9-8-19(23-24-20)27-11-10-22-13-27/h2-13,25H,1H3
• InChIKey: BHHUYAHCWWSCJA-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 134.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.46
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide?

The IUPAC name of N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide (CID 122306438) is N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide.

What is the SMILES notation for N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide?

The canonical SMILES for N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide is Cn1c(=O)oc2ccc(S(=O)(=O)Nc3ccc(Oc4ccc(-n5ccnc5)nn4)cc3)cc21.

What is the InChIKey of N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide?

The InChIKey is BHHUYAHCWWSCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O5S/c1-26-17-12-16(6-7-18(17)32-21(26)28)33(29,30)25-14-2-4-15(5-3-14)31-20-9-8-19(23-24-20)27-11-10-22-13-27/h2-13,25H,1H3.

What are the key properties of N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide?

N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide has a molecular weight of 464.46 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 122306438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).