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

C21H15N5O5S — CID 122307950

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

2-oxo-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]-3H-1,3-benzoxazole-5-sulfonamide (PubChem CID 122307950) has the molecular formula C21H15N5O5S and a molecular weight of 449.45 g/mol. Its IUPAC name is 2-oxo-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]-3H-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

• Compound Name: 2-oxo-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]-3H-1,3-benzoxazole-5-sulfonamide
• PubChem CID: 122307950
• Molecular Formula: C21H15N5O5S
• Molecular Weight: 449.45 g/mol
• Exact Mass: 449.08
• IUPAC Name: 2-oxo-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]-3H-1,3-benzoxazole-5-sulfonamide
• SMILES: O=c1[nH]c2cc(S(=O)(=O)Nc3ccc(Oc4ccc(-n5cccc5)nn4)cc3)ccc2o1
• InChI: InChI=1S/C21H15N5O5S/c27-21-22-17-13-16(7-8-18(17)31-21)32(28,29)25-14-3-5-15(6-4-14)30-20-10-9-19(23-24-20)26-11-1-2-12-26/h1-13,25H,(H,22,27)
• InChIKey: YZFXMRCYNLZGQD-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 132.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.45
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-oxo-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]-3H-1,3-benzoxazole-5-sulfonamide (CID 122307950) is 2-oxo-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]-3H-1,3-benzoxazole-5-sulfonamide.

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

The canonical SMILES for 2-oxo-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]-3H-1,3-benzoxazole-5-sulfonamide is O=c1[nH]c2cc(S(=O)(=O)Nc3ccc(Oc4ccc(-n5cccc5)nn4)cc3)ccc2o1.

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

The InChIKey is YZFXMRCYNLZGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O5S/c27-21-22-17-13-16(7-8-18(17)31-21)32(28,29)25-14-3-5-15(6-4-14)30-20-10-9-19(23-24-20)26-11-1-2-12-26/h1-13,25H,(H,22,27).

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

2-oxo-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]-3H-1,3-benzoxazole-5-sulfonamide has a molecular weight of 449.45 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-oxo-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]-3H-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 122307950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).