[2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate

C23H21N7O5S2 — CID 25038462

About [2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate

[2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate (PubChem CID 25038462) has the molecular formula C23H21N7O5S2 and a molecular weight of 539.60 g/mol. Its IUPAC name is [2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate.

Molecular Properties

• Compound Name: [2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
• PubChem CID: 25038462
• Molecular Formula: C23H21N7O5S2
• Molecular Weight: 539.60 g/mol
• Exact Mass: 539.10
• IUPAC Name: [2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
• SMILES: CSc1nnc(C)n1-c1ccc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1
• InChI: InChI=1S/C23H21N7O5S2/c1-15-27-28-23(36-2)30(15)18-8-4-16(5-9-18)21(32)35-14-20(31)26-17-6-10-19(11-7-17)37(33,34)29-22-24-12-3-13-25-22/h3-13H,14H2,1-2H3,(H,26,31)(H,24,25,29)
• InChIKey: VTOYMDUUMFRPHC-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 158.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.60
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?

The IUPAC name of [2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate (CID 25038462) is [2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate.

What is the SMILES notation for [2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?

The canonical SMILES for [2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate is CSc1nnc(C)n1-c1ccc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1.

What is the InChIKey of [2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?

The InChIKey is VTOYMDUUMFRPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O5S2/c1-15-27-28-23(36-2)30(15)18-8-4-16(5-9-18)21(32)35-14-20(31)26-17-6-10-19(11-7-17)37(33,34)29-22-24-12-3-13-25-22/h3-13H,14H2,1-2H3,(H,26,31)(H,24,25,29).

What are the key properties of [2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?

[2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate has a molecular weight of 539.60 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate is sourced from PubChem (CID 25038462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).