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

C26H21ClFN3O6S — CID 2496877

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

[2-(2-fluorophenyl)-2-oxoethyl] 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate (PubChem CID 2496877) has the molecular formula C26H21ClFN3O6S and a molecular weight of 557.99 g/mol. Its IUPAC name is [2-(2-fluorophenyl)-2-oxoethyl] 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate.

Molecular Properties

• Compound Name: [2-(2-fluorophenyl)-2-oxoethyl] 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate
• PubChem CID: 2496877
• Molecular Formula: C26H21ClFN3O6S
• Molecular Weight: 557.99 g/mol
• Exact Mass: 557.08
• IUPAC Name: [2-(2-fluorophenyl)-2-oxoethyl] 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate
• SMILES: Cc1c(NS(=O)(=O)c2cc(C(=O)OCC(=O)c3ccccc3F)ccc2Cl)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C26H21ClFN3O6S/c1-16-24(25(33)31(30(16)2)18-8-4-3-5-9-18)29-38(35,36)23-14-17(12-13-20(23)27)26(34)37-15-22(32)19-10-6-7-11-21(19)28/h3-14,29H,15H2,1-2H3
• InChIKey: JLVTXHRVGHVMDE-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 116.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.99
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [2-(2-fluorophenyl)-2-oxoethyl] 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate (CID 2496877) is [2-(2-fluorophenyl)-2-oxoethyl] 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate.

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

The canonical SMILES for [2-(2-fluorophenyl)-2-oxoethyl] 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate is Cc1c(NS(=O)(=O)c2cc(C(=O)OCC(=O)c3ccccc3F)ccc2Cl)c(=O)n(-c2ccccc2)n1C.

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

The InChIKey is JLVTXHRVGHVMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN3O6S/c1-16-24(25(33)31(30(16)2)18-8-4-3-5-9-18)29-38(35,36)23-14-17(12-13-20(23)27)26(34)37-15-22(32)19-10-6-7-11-21(19)28/h3-14,29H,15H2,1-2H3.

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

[2-(2-fluorophenyl)-2-oxoethyl] 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate has a molecular weight of 557.99 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-fluorophenyl)-2-oxoethyl] 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate is sourced from PubChem (CID 2496877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).