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

C22H17N5O5S — CID 122309507

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

N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide (PubChem CID 122309507) has the molecular formula C22H17N5O5S and a molecular weight of 463.48 g/mol. Its IUPAC name is N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

• Compound Name: N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
• PubChem CID: 122309507
• Molecular Formula: C22H17N5O5S
• Molecular Weight: 463.48 g/mol
• Exact Mass: 463.10
• IUPAC Name: N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
• SMILES: Cc1nc(Oc2ccc(NS(=O)(=O)c3ccc4oc(=O)[nH]c4c3)cc2)cc(-n2cccc2)n1
• InChI: InChI=1S/C22H17N5O5S/c1-14-23-20(27-10-2-3-11-27)13-21(24-14)31-16-6-4-15(5-7-16)26-33(29,30)17-8-9-19-18(12-17)25-22(28)32-19/h2-13,26H,1H3,(H,25,28)
• InChIKey: NQGFNDRETFVNDH-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 132.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.48
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide (CID 122309507) is N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide.

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

The canonical SMILES for N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide is Cc1nc(Oc2ccc(NS(=O)(=O)c3ccc4oc(=O)[nH]c4c3)cc2)cc(-n2cccc2)n1.

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

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

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

N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide has a molecular weight of 463.48 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 122309507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).