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

C28H26Cl2N4O6S — CID 23736794

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

[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate (PubChem CID 23736794) has the molecular formula C28H26Cl2N4O6S and a molecular weight of 617.51 g/mol. Its IUPAC name is [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate.

Molecular Properties

• Compound Name: [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate
• PubChem CID: 23736794
• Molecular Formula: C28H26Cl2N4O6S
• Molecular Weight: 617.51 g/mol
• Exact Mass: 616.10
• IUPAC Name: [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate
• SMILES: Cc1c(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)OC(C)C(=O)Nc3cccc(Cl)c3)c2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C28H26Cl2N4O6S/c1-17-25(27(36)34(32(17)3)21-11-6-5-7-12-21)33(4)41(38,39)22-13-14-24(30)23(16-22)28(37)40-18(2)26(35)31-20-10-8-9-19(29)15-20/h5-16,18H,1-4H3,(H,31,35)
• InChIKey: KVYKUTLHASNCRL-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 119.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.51
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate (CID 23736794) is [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate.

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

The canonical SMILES for [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate is Cc1c(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)OC(C)C(=O)Nc3cccc(Cl)c3)c2)c(=O)n(-c2ccccc2)n1C.

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

The InChIKey is KVYKUTLHASNCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N4O6S/c1-17-25(27(36)34(32(17)3)21-11-6-5-7-12-21)33(4)41(38,39)22-13-14-24(30)23(16-22)28(37)40-18(2)26(35)31-20-10-8-9-19(29)15-20/h5-16,18H,1-4H3,(H,31,35).

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

[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate has a molecular weight of 617.51 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 23736794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).