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

C26H20Cl3N3O6S — CID 25046024

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

[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate (PubChem CID 25046024) has the molecular formula C26H20Cl3N3O6S and a molecular weight of 608.89 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate.

Molecular Properties

• Compound Name: [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate
• PubChem CID: 25046024
• Molecular Formula: C26H20Cl3N3O6S
• Molecular Weight: 608.89 g/mol
• Exact Mass: 607.01
• IUPAC Name: [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate
• SMILES: Cc1c(NS(=O)(=O)c2cc(Cl)cc(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)c2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C26H20Cl3N3O6S/c1-15-24(25(34)32(31(15)2)19-6-4-3-5-7-19)30-39(36,37)20-11-16(10-18(28)12-20)26(35)38-14-23(33)21-9-8-17(27)13-22(21)29/h3-13,30H,14H2,1-2H3
• InChIKey: XHLRWLCUVZDOMQ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 116.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.89
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate (CID 25046024) is [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate.

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

The canonical SMILES for [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate is Cc1c(NS(=O)(=O)c2cc(Cl)cc(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)c2)c(=O)n(-c2ccccc2)n1C.

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

The InChIKey is XHLRWLCUVZDOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl3N3O6S/c1-15-24(25(34)32(31(15)2)19-6-4-3-5-7-19)30-39(36,37)20-11-16(10-18(28)12-20)26(35)38-14-23(33)21-9-8-17(27)13-22(21)29/h3-13,30H,14H2,1-2H3.

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

[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate has a molecular weight of 608.89 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate is sourced from PubChem (CID 25046024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).