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

C22H17N5O5S — CID 122307951

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

3-methyl-2-oxo-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]-1,3-benzoxazole-5-sulfonamide (PubChem CID 122307951) has the molecular formula C22H17N5O5S and a molecular weight of 463.48 g/mol. Its IUPAC name is 3-methyl-2-oxo-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

• Compound Name: 3-methyl-2-oxo-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]-1,3-benzoxazole-5-sulfonamide
• PubChem CID: 122307951
• Molecular Formula: C22H17N5O5S
• Molecular Weight: 463.48 g/mol
• Exact Mass: 463.10
• IUPAC Name: 3-methyl-2-oxo-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]-1,3-benzoxazole-5-sulfonamide
• SMILES: Cn1c(=O)oc2ccc(S(=O)(=O)Nc3ccc(Oc4ccc(-n5cccc5)nn4)cc3)cc21
• InChI: InChI=1S/C22H17N5O5S/c1-26-18-14-17(8-9-19(18)32-22(26)28)33(29,30)25-15-4-6-16(7-5-15)31-21-11-10-20(23-24-21)27-12-2-3-13-27/h2-14,25H,1H3
• InChIKey: YLYORXYPQSBVTO-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 121.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.48
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-methyl-2-oxo-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]-1,3-benzoxazole-5-sulfonamide (CID 122307951) is 3-methyl-2-oxo-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]-1,3-benzoxazole-5-sulfonamide.

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

The canonical SMILES for 3-methyl-2-oxo-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]-1,3-benzoxazole-5-sulfonamide is Cn1c(=O)oc2ccc(S(=O)(=O)Nc3ccc(Oc4ccc(-n5cccc5)nn4)cc3)cc21.

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

The InChIKey is YLYORXYPQSBVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O5S/c1-26-18-14-17(8-9-19(18)32-22(26)28)33(29,30)25-15-4-6-16(7-5-15)31-21-11-10-20(23-24-21)27-12-2-3-13-27/h2-14,25H,1H3.

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

3-methyl-2-oxo-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]-1,3-benzoxazole-5-sulfonamide has a molecular weight of 463.48 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-oxo-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 122307951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).