[2-oxo-2-[4-(pyridin-2-ylsulfamoyl)anilino]ethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate

C28H23N5O6S — CID 25049245

About [2-oxo-2-[4-(pyridin-2-ylsulfamoyl)anilino]ethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate

[2-oxo-2-[4-(pyridin-2-ylsulfamoyl)anilino]ethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate (PubChem CID 25049245) has the molecular formula C28H23N5O6S and a molecular weight of 557.59 g/mol. Its IUPAC name is [2-oxo-2-[4-(pyridin-2-ylsulfamoyl)anilino]ethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-[4-(pyridin-2-ylsulfamoyl)anilino]ethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
• PubChem CID: 25049245
• Molecular Formula: C28H23N5O6S
• Molecular Weight: 557.59 g/mol
• Exact Mass: 557.14
• IUPAC Name: [2-oxo-2-[4-(pyridin-2-ylsulfamoyl)anilino]ethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
• SMILES: COc1ccc(-c2nc3ccc(C(=O)OCC(=O)Nc4ccc(S(=O)(=O)Nc5ccccn5)cc4)cc3[nH]2)cc1
• InChI: InChI=1S/C28H23N5O6S/c1-38-21-10-5-18(6-11-21)27-31-23-14-7-19(16-24(23)32-27)28(35)39-17-26(34)30-20-8-12-22(13-9-20)40(36,37)33-25-4-2-3-15-29-25/h2-16H,17H2,1H3,(H,29,33)(H,30,34)(H,31,32)
• InChIKey: MLQRDYTUAIONSX-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 152.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.59
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(pyridin-2-ylsulfamoyl)anilino]ethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate?

The IUPAC name of [2-oxo-2-[4-(pyridin-2-ylsulfamoyl)anilino]ethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate (CID 25049245) is [2-oxo-2-[4-(pyridin-2-ylsulfamoyl)anilino]ethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate.

What is the SMILES notation for [2-oxo-2-[4-(pyridin-2-ylsulfamoyl)anilino]ethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate?

The canonical SMILES for [2-oxo-2-[4-(pyridin-2-ylsulfamoyl)anilino]ethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate is COc1ccc(-c2nc3ccc(C(=O)OCC(=O)Nc4ccc(S(=O)(=O)Nc5ccccn5)cc4)cc3[nH]2)cc1.

What is the InChIKey of [2-oxo-2-[4-(pyridin-2-ylsulfamoyl)anilino]ethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate?

The InChIKey is MLQRDYTUAIONSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O6S/c1-38-21-10-5-18(6-11-21)27-31-23-14-7-19(16-24(23)32-27)28(35)39-17-26(34)30-20-8-12-22(13-9-20)40(36,37)33-25-4-2-3-15-29-25/h2-16H,17H2,1H3,(H,29,33)(H,30,34)(H,31,32).

What are the key properties of [2-oxo-2-[4-(pyridin-2-ylsulfamoyl)anilino]ethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate?

[2-oxo-2-[4-(pyridin-2-ylsulfamoyl)anilino]ethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate has a molecular weight of 557.59 g/mol, XLogP of 4.23, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[4-(pyridin-2-ylsulfamoyl)anilino]ethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 25049245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).