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

C27H23Cl3N4O6S — CID 25044808

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

[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate (PubChem CID 25044808) has the molecular formula C27H23Cl3N4O6S and a molecular weight of 637.93 g/mol. Its IUPAC name is [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate.

Molecular Properties

• Compound Name: [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate
• PubChem CID: 25044808
• Molecular Formula: C27H23Cl3N4O6S
• Molecular Weight: 637.93 g/mol
• Exact Mass: 636.04
• IUPAC Name: [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate
• SMILES: Cc1c(NS(=O)(=O)c2ccc(Cl)c(C(=O)OC(C)C(=O)Nc3cccc(Cl)c3Cl)c2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C27H23Cl3N4O6S/c1-15-24(26(36)34(33(15)3)17-8-5-4-6-9-17)32-41(38,39)18-12-13-20(28)19(14-18)27(37)40-16(2)25(35)31-22-11-7-10-21(29)23(22)30/h4-14,16,32H,1-3H3,(H,31,35)
• InChIKey: PGWOGONDPQBSPC-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 128.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.93
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate (CID 25044808) is [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate.

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

The canonical SMILES for [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate is Cc1c(NS(=O)(=O)c2ccc(Cl)c(C(=O)OC(C)C(=O)Nc3cccc(Cl)c3Cl)c2)c(=O)n(-c2ccccc2)n1C.

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

The InChIKey is PGWOGONDPQBSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl3N4O6S/c1-15-24(26(36)34(33(15)3)17-8-5-4-6-9-17)32-41(38,39)18-12-13-20(28)19(14-18)27(37)40-16(2)25(35)31-22-11-7-10-21(29)23(22)30/h4-14,16,32H,1-3H3,(H,31,35).

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

[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate has a molecular weight of 637.93 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate is sourced from PubChem (CID 25044808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).