N-(4-methoxyphenyl)-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide

C24H19Cl3N4O4S — CID 1008787

About N-(4-methoxyphenyl)-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide

N-(4-methoxyphenyl)-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide (PubChem CID 1008787) has the molecular formula C24H19Cl3N4O4S and a molecular weight of 565.87 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(4-methoxyphenyl)-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
• PubChem CID: 1008787
• Molecular Formula: C24H19Cl3N4O4S
• Molecular Weight: 565.87 g/mol
• Exact Mass: 564.02
• IUPAC Name: N-(4-methoxyphenyl)-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
• SMILES: COc1ccc(NS(=O)(=O)c2ccc(/N=C/c3c(C)[nH]n(-c4c(Cl)cc(Cl)cc4Cl)c3=O)cc2)cc1
• InChI: InChI=1S/C24H19Cl3N4O4S/c1-14-20(24(32)31(29-14)23-21(26)11-15(25)12-22(23)27)13-28-16-5-9-19(10-6-16)36(33,34)30-17-3-7-18(35-2)8-4-17/h3-13,29-30H,1-2H3/b28-13+
• InChIKey: KRMCIFIJWDXJQS-XODNFHPESA-N
• XLogP: 5.99
• TPSA: 105.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.87
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide?

The IUPAC name of N-(4-methoxyphenyl)-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide (CID 1008787) is N-(4-methoxyphenyl)-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide.

What is the SMILES notation for N-(4-methoxyphenyl)-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide?

The canonical SMILES for N-(4-methoxyphenyl)-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide is COc1ccc(NS(=O)(=O)c2ccc(/N=C/c3c(C)[nH]n(-c4c(Cl)cc(Cl)cc4Cl)c3=O)cc2)cc1.

What is the InChIKey of N-(4-methoxyphenyl)-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide?

The InChIKey is KRMCIFIJWDXJQS-XODNFHPESA-N. The full InChI is InChI=1S/C24H19Cl3N4O4S/c1-14-20(24(32)31(29-14)23-21(26)11-15(25)12-22(23)27)13-28-16-5-9-19(10-6-16)36(33,34)30-17-3-7-18(35-2)8-4-17/h3-13,29-30H,1-2H3/b28-13+.

What are the key properties of N-(4-methoxyphenyl)-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide?

N-(4-methoxyphenyl)-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide has a molecular weight of 565.87 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 1008787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).