4-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3,4-dimethylphenyl)benzenesulfonamide

C25H23ClN4O3S — CID 3666850

About 4-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3,4-dimethylphenyl)benzenesulfonamide

4-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3,4-dimethylphenyl)benzenesulfonamide (PubChem CID 3666850) has the molecular formula C25H23ClN4O3S and a molecular weight of 495.00 g/mol. Its IUPAC name is 4-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3,4-dimethylphenyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3,4-dimethylphenyl)benzenesulfonamide
• PubChem CID: 3666850
• Molecular Formula: C25H23ClN4O3S
• Molecular Weight: 495.00 g/mol
• Exact Mass: 494.12
• IUPAC Name: 4-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3,4-dimethylphenyl)benzenesulfonamide
• SMILES: Cc1ccc(NS(=O)(=O)c2ccc(/N=C/c3c(C)[nH]n(-c4cccc(Cl)c4)c3=O)cc2)cc1C
• InChI: InChI=1S/C25H23ClN4O3S/c1-16-7-8-21(13-17(16)2)29-34(32,33)23-11-9-20(10-12-23)27-15-24-18(3)28-30(25(24)31)22-6-4-5-19(26)14-22/h4-15,28-29H,1-3H3/b27-15+
• InChIKey: GTLZFZYOGFFYRQ-JFLMPSFJSA-N
• XLogP: 5.30
• TPSA: 96.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.00
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3,4-dimethylphenyl)benzenesulfonamide?

The IUPAC name of 4-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3,4-dimethylphenyl)benzenesulfonamide (CID 3666850) is 4-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3,4-dimethylphenyl)benzenesulfonamide.

What is the SMILES notation for 4-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3,4-dimethylphenyl)benzenesulfonamide?

The canonical SMILES for 4-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3,4-dimethylphenyl)benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(/N=C/c3c(C)[nH]n(-c4cccc(Cl)c4)c3=O)cc2)cc1C.

What is the InChIKey of 4-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3,4-dimethylphenyl)benzenesulfonamide?

The InChIKey is GTLZFZYOGFFYRQ-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H23ClN4O3S/c1-16-7-8-21(13-17(16)2)29-34(32,33)23-11-9-20(10-12-23)27-15-24-18(3)28-30(25(24)31)22-6-4-5-19(26)14-22/h4-15,28-29H,1-3H3/b27-15+.

What are the key properties of 4-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3,4-dimethylphenyl)benzenesulfonamide?

4-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3,4-dimethylphenyl)benzenesulfonamide has a molecular weight of 495.00 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3,4-dimethylphenyl)benzenesulfonamide is sourced from PubChem (CID 3666850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).