[2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate

C26H21N7O5S — CID 25042215

About [2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate

[2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate (PubChem CID 25042215) has the molecular formula C26H21N7O5S and a molecular weight of 543.57 g/mol. Its IUPAC name is [2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: [2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
• PubChem CID: 25042215
• Molecular Formula: C26H21N7O5S
• Molecular Weight: 543.57 g/mol
• Exact Mass: 543.13
• IUPAC Name: [2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
• SMILES: Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)COC(=O)c3ccc4nc(-c5cccnc5)[nH]c4c3)cc2)n1
• InChI: InChI=1S/C26H21N7O5S/c1-16-10-12-28-26(29-16)33-39(36,37)20-7-5-19(6-8-20)30-23(34)15-38-25(35)17-4-9-21-22(13-17)32-24(31-21)18-3-2-11-27-14-18/h2-14H,15H2,1H3,(H,30,34)(H,31,32)(H,28,29,33)
• InChIKey: IGKZAFNOUMLQQJ-UHFFFAOYSA-N
• XLogP: 3.32
• 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	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate?

The IUPAC name of [2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate (CID 25042215) is [2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate.

What is the SMILES notation for [2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate?

The canonical SMILES for [2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate is Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)COC(=O)c3ccc4nc(-c5cccnc5)[nH]c4c3)cc2)n1.

What is the InChIKey of [2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate?

The InChIKey is IGKZAFNOUMLQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N7O5S/c1-16-10-12-28-26(29-16)33-39(36,37)20-7-5-19(6-8-20)30-23(34)15-38-25(35)17-4-9-21-22(13-17)32-24(31-21)18-3-2-11-27-14-18/h2-14H,15H2,1H3,(H,30,34)(H,31,32)(H,28,29,33).

What are the key properties of [2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate?

[2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate has a molecular weight of 543.57 g/mol, XLogP of 3.32, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 25042215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).