[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate

C20H28N4O6S — CID 55404453

About [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate

[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate (PubChem CID 55404453) has the molecular formula C20H28N4O6S and a molecular weight of 452.53 g/mol. Its IUPAC name is [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate.

Molecular Properties

• Compound Name: [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
• PubChem CID: 55404453
• Molecular Formula: C20H28N4O6S
• Molecular Weight: 452.53 g/mol
• Exact Mass: 452.17
• IUPAC Name: [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
• SMILES: COc1ccc(C(=O)OC(C)C(=O)Nc2c(C)nn(C)c2C)cc1S(=O)(=O)NC(C)C
• InChI: InChI=1S/C20H28N4O6S/c1-11(2)23-31(27,28)17-10-15(8-9-16(17)29-7)20(26)30-14(5)19(25)21-18-12(3)22-24(6)13(18)4/h8-11,14,23H,1-7H3,(H,21,25)
• InChIKey: DYLHAONGAKHXBE-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 128.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.53
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate?

The IUPAC name of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate (CID 55404453) is [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate.

What is the SMILES notation for [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate?

The canonical SMILES for [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate is COc1ccc(C(=O)OC(C)C(=O)Nc2c(C)nn(C)c2C)cc1S(=O)(=O)NC(C)C.

What is the InChIKey of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate?

The InChIKey is DYLHAONGAKHXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O6S/c1-11(2)23-31(27,28)17-10-15(8-9-16(17)29-7)20(26)30-14(5)19(25)21-18-12(3)22-24(6)13(18)4/h8-11,14,23H,1-7H3,(H,21,25).

What are the key properties of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate?

[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate has a molecular weight of 452.53 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 55404453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).