4-bromo-N-butyl-3-[4-[[4-[2-[(2,5-dichlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-oxo-3-propyl-1,2,4-triazol-1-yl]benzamide

C36H33BrCl2FN5O5S — CID 10259841

About 4-bromo-N-butyl-3-[4-[[4-[2-[(2,5-dichlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-oxo-3-propyl-1,2,4-triazol-1-yl]benzamide

4-bromo-N-butyl-3-[4-[[4-[2-[(2,5-dichlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-oxo-3-propyl-1,2,4-triazol-1-yl]benzamide (PubChem CID 10259841) has the molecular formula C36H33BrCl2FN5O5S and a molecular weight of 817.56 g/mol. Its IUPAC name is 4-bromo-N-butyl-3-[4-[[4-[2-[(2,5-dichlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-oxo-3-propyl-1,2,4-triazol-1-yl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-butyl-3-[4-[[4-[2-[(2,5-dichlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-oxo-3-propyl-1,2,4-triazol-1-yl]benzamide
• PubChem CID: 10259841
• Molecular Formula: C36H33BrCl2FN5O5S
• Molecular Weight: 817.56 g/mol
• Exact Mass: 815.07
• IUPAC Name: 4-bromo-N-butyl-3-[4-[[4-[2-[(2,5-dichlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-oxo-3-propyl-1,2,4-triazol-1-yl]benzamide
• SMILES: CCCCNC(=O)c1ccc(Br)c(-n2nc(CCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4cc(Cl)ccc4Cl)cc3F)c2=O)c1
• InChI: InChI=1S/C36H33BrCl2FN5O5S/c1-3-5-17-41-34(46)23-13-15-28(37)31(19-23)45-36(48)44(33(42-45)8-4-2)21-24-12-11-22(18-30(24)40)26-9-6-7-10-32(26)51(49,50)43-35(47)27-20-25(38)14-16-29(27)39/h6-7,9-16,18-20H,3-5,8,17,21H2,1-2H3,(H,41,46)(H,43,47)
• InChIKey: JKXFAOAAQSTEDR-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 132.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.56
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-butyl-3-[4-[[4-[2-[(2,5-dichlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-oxo-3-propyl-1,2,4-triazol-1-yl]benzamide?

The IUPAC name of 4-bromo-N-butyl-3-[4-[[4-[2-[(2,5-dichlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-oxo-3-propyl-1,2,4-triazol-1-yl]benzamide (CID 10259841) is 4-bromo-N-butyl-3-[4-[[4-[2-[(2,5-dichlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-oxo-3-propyl-1,2,4-triazol-1-yl]benzamide.

What is the SMILES notation for 4-bromo-N-butyl-3-[4-[[4-[2-[(2,5-dichlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-oxo-3-propyl-1,2,4-triazol-1-yl]benzamide?

The canonical SMILES for 4-bromo-N-butyl-3-[4-[[4-[2-[(2,5-dichlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-oxo-3-propyl-1,2,4-triazol-1-yl]benzamide is CCCCNC(=O)c1ccc(Br)c(-n2nc(CCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4cc(Cl)ccc4Cl)cc3F)c2=O)c1.

What is the InChIKey of 4-bromo-N-butyl-3-[4-[[4-[2-[(2,5-dichlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-oxo-3-propyl-1,2,4-triazol-1-yl]benzamide?

The InChIKey is JKXFAOAAQSTEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33BrCl2FN5O5S/c1-3-5-17-41-34(46)23-13-15-28(37)31(19-23)45-36(48)44(33(42-45)8-4-2)21-24-12-11-22(18-30(24)40)26-9-6-7-10-32(26)51(49,50)43-35(47)27-20-25(38)14-16-29(27)39/h6-7,9-16,18-20H,3-5,8,17,21H2,1-2H3,(H,41,46)(H,43,47).

What are the key properties of 4-bromo-N-butyl-3-[4-[[4-[2-[(2,5-dichlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-oxo-3-propyl-1,2,4-triazol-1-yl]benzamide?

4-bromo-N-butyl-3-[4-[[4-[2-[(2,5-dichlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-oxo-3-propyl-1,2,4-triazol-1-yl]benzamide has a molecular weight of 817.56 g/mol, XLogP of 7.56, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-butyl-3-[4-[[4-[2-[(2,5-dichlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-oxo-3-propyl-1,2,4-triazol-1-yl]benzamide is sourced from PubChem (CID 10259841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).