[1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate

C26H21N7O5S — CID 25049573

About [1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate

[1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate (PubChem CID 25049573) has the molecular formula C26H21N7O5S and a molecular weight of 543.57 g/mol. Its IUPAC name is [1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: [1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
• PubChem CID: 25049573
• Molecular Formula: C26H21N7O5S
• Molecular Weight: 543.57 g/mol
• Exact Mass: 543.13
• IUPAC Name: [1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
• SMILES: CC(OC(=O)c1ccc2nc(-c3cccnc3)[nH]c2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
• InChI: InChI=1S/C26H21N7O5S/c1-16(24(34)30-19-6-8-20(9-7-19)39(36,37)33-26-28-12-3-13-29-26)38-25(35)17-5-10-21-22(14-17)32-23(31-21)18-4-2-11-27-15-18/h2-16H,1H3,(H,30,34)(H,31,32)(H,28,29,33)
• InChIKey: XWYAYXGMEUGSKG-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 168.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.57
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate?

The IUPAC name of [1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate (CID 25049573) is [1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate.

What is the SMILES notation for [1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate?

The canonical SMILES for [1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate is CC(OC(=O)c1ccc2nc(-c3cccnc3)[nH]c2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1.

What is the InChIKey of [1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate?

The InChIKey is XWYAYXGMEUGSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N7O5S/c1-16(24(34)30-19-6-8-20(9-7-19)39(36,37)33-26-28-12-3-13-29-26)38-25(35)17-5-10-21-22(14-17)32-23(31-21)18-4-2-11-27-15-18/h2-16H,1H3,(H,30,34)(H,31,32)(H,28,29,33).

What are the key properties of [1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate?

[1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate has a molecular weight of 543.57 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 25049573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).