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

C25H26N6O5S — CID 1104359

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

N-(2,6-dimethoxypyrimidin-4-yl)-4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide (PubChem CID 1104359) has the molecular formula C25H26N6O5S and a molecular weight of 522.59 g/mol. Its IUPAC name is N-(2,6-dimethoxypyrimidin-4-yl)-4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(2,6-dimethoxypyrimidin-4-yl)-4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
• PubChem CID: 1104359
• Molecular Formula: C25H26N6O5S
• Molecular Weight: 522.59 g/mol
• Exact Mass: 522.17
• IUPAC Name: N-(2,6-dimethoxypyrimidin-4-yl)-4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
• SMILES: COc1cc(NS(=O)(=O)c2ccc(/N=C/c3c(C)[nH]n(-c4ccc(C)c(C)c4)c3=O)cc2)nc(OC)n1
• InChI: InChI=1S/C25H26N6O5S/c1-15-6-9-19(12-16(15)2)31-24(32)21(17(3)29-31)14-26-18-7-10-20(11-8-18)37(33,34)30-22-13-23(35-4)28-25(27-22)36-5/h6-14,29H,1-5H3,(H,27,28,30)/b26-14+
• InChIKey: XHVNHTSAYFSNMN-VULFUBBASA-N
• XLogP: 3.45
• TPSA: 140.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.59
LogP ≤ 5	3.45
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-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide?

The IUPAC name of N-(2,6-dimethoxypyrimidin-4-yl)-4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide (CID 1104359) is N-(2,6-dimethoxypyrimidin-4-yl)-4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide.

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

The canonical SMILES for N-(2,6-dimethoxypyrimidin-4-yl)-4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide is COc1cc(NS(=O)(=O)c2ccc(/N=C/c3c(C)[nH]n(-c4ccc(C)c(C)c4)c3=O)cc2)nc(OC)n1.

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

The InChIKey is XHVNHTSAYFSNMN-VULFUBBASA-N. The full InChI is InChI=1S/C25H26N6O5S/c1-15-6-9-19(12-16(15)2)31-24(32)21(17(3)29-31)14-26-18-7-10-20(11-8-18)37(33,34)30-22-13-23(35-4)28-25(27-22)36-5/h6-14,29H,1-5H3,(H,27,28,30)/b26-14+.

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

N-(2,6-dimethoxypyrimidin-4-yl)-4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide has a molecular weight of 522.59 g/mol, XLogP of 3.45, 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-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 1104359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).