[2-(3-bromophenyl)-2-oxoethyl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate

C26H22BrN3O6S — CID 25046538

About [2-(3-bromophenyl)-2-oxoethyl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate

[2-(3-bromophenyl)-2-oxoethyl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate (PubChem CID 25046538) has the molecular formula C26H22BrN3O6S and a molecular weight of 584.45 g/mol. Its IUPAC name is [2-(3-bromophenyl)-2-oxoethyl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate.

Molecular Properties

• Compound Name: [2-(3-bromophenyl)-2-oxoethyl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate
• PubChem CID: 25046538
• Molecular Formula: C26H22BrN3O6S
• Molecular Weight: 584.45 g/mol
• Exact Mass: 583.04
• IUPAC Name: [2-(3-bromophenyl)-2-oxoethyl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate
• SMILES: Cc1c(NS(=O)(=O)c2cccc(C(=O)OCC(=O)c3cccc(Br)c3)c2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C26H22BrN3O6S/c1-17-24(25(32)30(29(17)2)21-11-4-3-5-12-21)28-37(34,35)22-13-7-9-19(15-22)26(33)36-16-23(31)18-8-6-10-20(27)14-18/h3-15,28H,16H2,1-2H3
• InChIKey: IKIZZAQQPWTTDW-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 116.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.45
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromophenyl)-2-oxoethyl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate?

The IUPAC name of [2-(3-bromophenyl)-2-oxoethyl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate (CID 25046538) is [2-(3-bromophenyl)-2-oxoethyl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate.

What is the SMILES notation for [2-(3-bromophenyl)-2-oxoethyl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate?

The canonical SMILES for [2-(3-bromophenyl)-2-oxoethyl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate is Cc1c(NS(=O)(=O)c2cccc(C(=O)OCC(=O)c3cccc(Br)c3)c2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of [2-(3-bromophenyl)-2-oxoethyl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate?

The InChIKey is IKIZZAQQPWTTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN3O6S/c1-17-24(25(32)30(29(17)2)21-11-4-3-5-12-21)28-37(34,35)22-13-7-9-19(15-22)26(33)36-16-23(31)18-8-6-10-20(27)14-18/h3-15,28H,16H2,1-2H3.

What are the key properties of [2-(3-bromophenyl)-2-oxoethyl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate?

[2-(3-bromophenyl)-2-oxoethyl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate has a molecular weight of 584.45 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-bromophenyl)-2-oxoethyl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate is sourced from PubChem (CID 25046538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).