[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 4-(1H-imidazol-2-yl)benzoate

C24H22N6O5S — CID 25036442

About [2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 4-(1H-imidazol-2-yl)benzoate

[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 4-(1H-imidazol-2-yl)benzoate (PubChem CID 25036442) has the molecular formula C24H22N6O5S and a molecular weight of 506.54 g/mol. Its IUPAC name is [2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 4-(1H-imidazol-2-yl)benzoate.

Molecular Properties

• Compound Name: [2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 4-(1H-imidazol-2-yl)benzoate
• PubChem CID: 25036442
• Molecular Formula: C24H22N6O5S
• Molecular Weight: 506.54 g/mol
• Exact Mass: 506.14
• IUPAC Name: [2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 4-(1H-imidazol-2-yl)benzoate
• SMILES: Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)COC(=O)c3ccc(-c4ncc[nH]4)cc3)cc2)n1
• InChI: InChI=1S/C24H22N6O5S/c1-15-13-16(2)28-24(27-15)30-36(33,34)20-9-7-19(8-10-20)29-21(31)14-35-23(32)18-5-3-17(4-6-18)22-25-11-12-26-22/h3-13H,14H2,1-2H3,(H,25,26)(H,29,31)(H,27,28,30)
• InChIKey: ADHZYCIZZTWPBR-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 156.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.54
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 4-(1H-imidazol-2-yl)benzoate?

The IUPAC name of [2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 4-(1H-imidazol-2-yl)benzoate (CID 25036442) is [2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 4-(1H-imidazol-2-yl)benzoate.

What is the SMILES notation for [2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 4-(1H-imidazol-2-yl)benzoate?

The canonical SMILES for [2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 4-(1H-imidazol-2-yl)benzoate is Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)COC(=O)c3ccc(-c4ncc[nH]4)cc3)cc2)n1.

What is the InChIKey of [2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 4-(1H-imidazol-2-yl)benzoate?

The InChIKey is ADHZYCIZZTWPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O5S/c1-15-13-16(2)28-24(27-15)30-36(33,34)20-9-7-19(8-10-20)29-21(31)14-35-23(32)18-5-3-17(4-6-18)22-25-11-12-26-22/h3-13H,14H2,1-2H3,(H,25,26)(H,29,31)(H,27,28,30).

What are the key properties of [2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 4-(1H-imidazol-2-yl)benzoate?

[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 4-(1H-imidazol-2-yl)benzoate has a molecular weight of 506.54 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 4-(1H-imidazol-2-yl)benzoate is sourced from PubChem (CID 25036442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).