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

C23H21Cl2N3O4S — CID 126067339

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

2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide (PubChem CID 126067339) has the molecular formula C23H21Cl2N3O4S and a molecular weight of 506.41 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide
• PubChem CID: 126067339
• Molecular Formula: C23H21Cl2N3O4S
• Molecular Weight: 506.41 g/mol
• Exact Mass: 505.06
• IUPAC Name: 2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide
• SMILES: COc1cccc(/C=N\NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C23H21Cl2N3O4S/c1-32-21-7-3-4-17(13-21)14-26-27-23(29)16-28(15-18-5-2-6-20(25)12-18)33(30,31)22-10-8-19(24)9-11-22/h2-14H,15-16H2,1H3,(H,27,29)/b26-14-
• InChIKey: XFMGMMFGPJTDAT-WGARJPEWSA-N
• XLogP: 4.34
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.41
LogP ≤ 5	4.34
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-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide (CID 126067339) is 2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide.

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

The canonical SMILES for 2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide is COc1cccc(/C=N\NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)c1.

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

The InChIKey is XFMGMMFGPJTDAT-WGARJPEWSA-N. The full InChI is InChI=1S/C23H21Cl2N3O4S/c1-32-21-7-3-4-17(13-21)14-26-27-23(29)16-28(15-18-5-2-6-20(25)12-18)33(30,31)22-10-8-19(24)9-11-22/h2-14H,15-16H2,1H3,(H,27,29)/b26-14-.

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

2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 506.41 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126067339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).