2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide

C26H28ClN3O4S — CID 126372670

About 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide

2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide (PubChem CID 126372670) has the molecular formula C26H28ClN3O4S and a molecular weight of 514.05 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
• PubChem CID: 126372670
• Molecular Formula: C26H28ClN3O4S
• Molecular Weight: 514.05 g/mol
• Exact Mass: 513.15
• IUPAC Name: 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
• SMILES: COc1ccc(/C=N/NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1
• InChI: InChI=1S/C26H28ClN3O4S/c1-18-13-19(2)26(20(3)14-18)35(32,33)30(16-22-5-9-23(27)10-6-22)17-25(31)29-28-15-21-7-11-24(34-4)12-8-21/h5-15H,16-17H2,1-4H3,(H,29,31)/b28-15+
• InChIKey: QAZBSXGJVDWXAU-RWPZCVJISA-N
• XLogP: 4.62
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.05
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide (CID 126372670) is 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide is COc1ccc(/C=N/NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1.

What is the InChIKey of 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide?

The InChIKey is QAZBSXGJVDWXAU-RWPZCVJISA-N. The full InChI is InChI=1S/C26H28ClN3O4S/c1-18-13-19(2)26(20(3)14-18)35(32,33)30(16-22-5-9-23(27)10-6-22)17-25(31)29-28-15-21-7-11-24(34-4)12-8-21/h5-15H,16-17H2,1-4H3,(H,29,31)/b28-15+.

What are the key properties of 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide?

2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 514.05 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126372670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).