[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate

C28H23ClN6O5S — CID 25037136

About [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate

[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate (PubChem CID 25037136) has the molecular formula C28H23ClN6O5S and a molecular weight of 591.05 g/mol. Its IUPAC name is [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate.

Molecular Properties

• Compound Name: [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
• PubChem CID: 25037136
• Molecular Formula: C28H23ClN6O5S
• Molecular Weight: 591.05 g/mol
• Exact Mass: 590.11
• IUPAC Name: [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
• SMILES: CCC(OC(=O)c1ccccc1-c1nc2ccccc2[nH]1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1
• InChI: InChI=1S/C28H23ClN6O5S/c1-2-23(40-28(37)20-8-4-3-7-19(20)26-31-21-9-5-6-10-22(21)32-26)27(36)30-17-11-13-18(14-12-17)41(38,39)35-25-16-15-24(29)33-34-25/h3-16,23H,2H2,1H3,(H,30,36)(H,31,32)(H,34,35)
• InChIKey: PCOTXIDXVAJQPR-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 156.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.05
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate?

The IUPAC name of [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate (CID 25037136) is [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate.

What is the SMILES notation for [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate?

The canonical SMILES for [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate is CCC(OC(=O)c1ccccc1-c1nc2ccccc2[nH]1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1.

What is the InChIKey of [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate?

The InChIKey is PCOTXIDXVAJQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN6O5S/c1-2-23(40-28(37)20-8-4-3-7-19(20)26-31-21-9-5-6-10-22(21)32-26)27(36)30-17-11-13-18(14-12-17)41(38,39)35-25-16-15-24(29)33-34-25/h3-16,23H,2H2,1H3,(H,30,36)(H,31,32)(H,34,35).

What are the key properties of [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate?

[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate has a molecular weight of 591.05 g/mol, XLogP of 5.05, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate is sourced from PubChem (CID 25037136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).