2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide

C25H25Cl2N3O6S — CID 126067540

About 2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide

2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (PubChem CID 126067540) has the molecular formula C25H25Cl2N3O6S and a molecular weight of 566.46 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
• PubChem CID: 126067540
• Molecular Formula: C25H25Cl2N3O6S
• Molecular Weight: 566.46 g/mol
• Exact Mass: 565.08
• IUPAC Name: 2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
• SMILES: COc1cc(/C=N\NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc(OC)c1OC
• InChI: InChI=1S/C25H25Cl2N3O6S/c1-34-22-12-18(13-23(35-2)25(22)36-3)14-28-29-24(31)16-30(15-17-5-4-6-20(27)11-17)37(32,33)21-9-7-19(26)8-10-21/h4-14H,15-16H2,1-3H3,(H,29,31)/b28-14-
• InChIKey: WHAPWHOUBQJGJW-MUXKCCDJSA-N
• XLogP: 4.36
• TPSA: 106.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.46
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (CID 126067540) is 2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N\NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc(OC)c1OC.

What is the InChIKey of 2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?

The InChIKey is WHAPWHOUBQJGJW-MUXKCCDJSA-N. The full InChI is InChI=1S/C25H25Cl2N3O6S/c1-34-22-12-18(13-23(35-2)25(22)36-3)14-28-29-24(31)16-30(15-17-5-4-6-20(27)11-17)37(32,33)21-9-7-19(26)8-10-21/h4-14H,15-16H2,1-3H3,(H,29,31)/b28-14-.

What are the key properties of 2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?

2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 566.46 g/mol, XLogP of 4.36, 11 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)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126067540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).