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

C24H24N6O5S — CID 137074172

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

N-(2,6-dimethoxypyrimidin-4-yl)-4-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide (PubChem CID 137074172) has the molecular formula C24H24N6O5S and a molecular weight of 508.56 g/mol. Its IUPAC name is N-(2,6-dimethoxypyrimidin-4-yl)-4-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(2,6-dimethoxypyrimidin-4-yl)-4-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
• PubChem CID: 137074172
• Molecular Formula: C24H24N6O5S
• Molecular Weight: 508.56 g/mol
• Exact Mass: 508.15
• IUPAC Name: N-(2,6-dimethoxypyrimidin-4-yl)-4-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
• SMILES: COc1cc(NS(=O)(=O)c2ccc(/N=C/c3c(C)[nH]n(-c4cccc(C)c4)c3=O)cc2)nc(OC)n1
• InChI: InChI=1S/C24H24N6O5S/c1-15-6-5-7-18(12-15)30-23(31)20(16(2)28-30)14-25-17-8-10-19(11-9-17)36(32,33)29-21-13-22(34-3)27-24(26-21)35-4/h5-14,28H,1-4H3,(H,26,27,29)/b25-14+
• InChIKey: WTCSTOUZBSTBSY-AFUMVMLFSA-N
• XLogP: 3.14
• TPSA: 140.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.56
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(2,6-dimethoxypyrimidin-4-yl)-4-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide (CID 137074172) is N-(2,6-dimethoxypyrimidin-4-yl)-4-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide.

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

The canonical SMILES for N-(2,6-dimethoxypyrimidin-4-yl)-4-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide is COc1cc(NS(=O)(=O)c2ccc(/N=C/c3c(C)[nH]n(-c4cccc(C)c4)c3=O)cc2)nc(OC)n1.

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

The InChIKey is WTCSTOUZBSTBSY-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H24N6O5S/c1-15-6-5-7-18(12-15)30-23(31)20(16(2)28-30)14-25-17-8-10-19(11-9-17)36(32,33)29-21-13-22(34-3)27-24(26-21)35-4/h5-14,28H,1-4H3,(H,26,27,29)/b25-14+.

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

N-(2,6-dimethoxypyrimidin-4-yl)-4-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide has a molecular weight of 508.56 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethoxypyrimidin-4-yl)-4-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 137074172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).