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

C27H23Cl2N5O8S — CID 25047193

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

[1-(3-nitroanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate (PubChem CID 25047193) has the molecular formula C27H23Cl2N5O8S and a molecular weight of 648.48 g/mol. Its IUPAC name is [1-(3-nitroanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate.

Molecular Properties

• Compound Name: [1-(3-nitroanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate
• PubChem CID: 25047193
• Molecular Formula: C27H23Cl2N5O8S
• Molecular Weight: 648.48 g/mol
• Exact Mass: 647.06
• IUPAC Name: [1-(3-nitroanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate
• SMILES: Cc1c(NS(=O)(=O)c2cc(C(=O)OC(C)C(=O)Nc3cccc([N+](=O)[O-])c3)c(Cl)cc2Cl)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C27H23Cl2N5O8S/c1-15-24(26(36)33(32(15)3)18-9-5-4-6-10-18)31-43(40,41)23-13-20(21(28)14-22(23)29)27(37)42-16(2)25(35)30-17-8-7-11-19(12-17)34(38)39/h4-14,16,31H,1-3H3,(H,30,35)
• InChIKey: YTQBRGXHXSKBTP-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 171.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.48
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate (CID 25047193) is [1-(3-nitroanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate.

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

The canonical SMILES for [1-(3-nitroanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate is Cc1c(NS(=O)(=O)c2cc(C(=O)OC(C)C(=O)Nc3cccc([N+](=O)[O-])c3)c(Cl)cc2Cl)c(=O)n(-c2ccccc2)n1C.

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

The InChIKey is YTQBRGXHXSKBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N5O8S/c1-15-24(26(36)33(32(15)3)18-9-5-4-6-10-18)31-43(40,41)23-13-20(21(28)14-22(23)29)27(37)42-16(2)25(35)30-17-8-7-11-19(12-17)34(38)39/h4-14,16,31H,1-3H3,(H,30,35).

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

[1-(3-nitroanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate has a molecular weight of 648.48 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-nitroanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate is sourced from PubChem (CID 25047193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).