2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide

C23H20Cl2N4O6S — CID 126375291

About 2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide

2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide (PubChem CID 126375291) has the molecular formula C23H20Cl2N4O6S and a molecular weight of 551.41 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide
• PubChem CID: 126375291
• Molecular Formula: C23H20Cl2N4O6S
• Molecular Weight: 551.41 g/mol
• Exact Mass: 550.05
• IUPAC Name: 2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide
• SMILES: COc1ccc(/C=N\NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C23H20Cl2N4O6S/c1-35-22-10-5-16(12-21(22)29(31)32)13-26-27-23(30)15-28(14-17-3-2-4-19(25)11-17)36(33,34)20-8-6-18(24)7-9-20/h2-13H,14-15H2,1H3,(H,27,30)/b26-13-
• InChIKey: CUCXCOQXJHVRMD-ZMFRSBBQSA-N
• XLogP: 4.25
• TPSA: 131.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.41
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide?

The IUPAC name of 2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide (CID 126375291) is 2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide is COc1ccc(/C=N\NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1[N+](=O)[O-].

What is the InChIKey of 2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide?

The InChIKey is CUCXCOQXJHVRMD-ZMFRSBBQSA-N. The full InChI is InChI=1S/C23H20Cl2N4O6S/c1-35-22-10-5-16(12-21(22)29(31)32)13-26-27-23(30)15-28(14-17-3-2-4-19(25)11-17)36(33,34)20-8-6-18(24)7-9-20/h2-13H,14-15H2,1H3,(H,27,30)/b26-13-.

What are the key properties of 2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide?

2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide has a molecular weight of 551.41 g/mol, XLogP of 4.25, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 126375291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).