2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide

C25H26N4O8S — CID 98093714

About 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide

2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide (PubChem CID 98093714) has the molecular formula C25H26N4O8S and a molecular weight of 542.57 g/mol. Its IUPAC name is 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide
• PubChem CID: 98093714
• Molecular Formula: C25H26N4O8S
• Molecular Weight: 542.57 g/mol
• Exact Mass: 542.15
• IUPAC Name: 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccc(OC)c([N+](=O)[O-])c2)Cc2ccccc2)cc1OC
• InChI: InChI=1S/C25H26N4O8S/c1-35-22-11-9-19(13-21(22)29(31)32)15-26-27-25(30)17-28(16-18-7-5-4-6-8-18)38(33,34)20-10-12-23(36-2)24(14-20)37-3/h4-15H,16-17H2,1-3H3,(H,27,30)/b26-15-
• InChIKey: IIBLFNLKAHDRHY-YSMPRRRNSA-N
• XLogP: 2.96
• TPSA: 149.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.57
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide?

The IUPAC name of 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide (CID 98093714) is 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide.

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

The canonical SMILES for 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccc(OC)c([N+](=O)[O-])c2)Cc2ccccc2)cc1OC.

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

The InChIKey is IIBLFNLKAHDRHY-YSMPRRRNSA-N. The full InChI is InChI=1S/C25H26N4O8S/c1-35-22-11-9-19(13-21(22)29(31)32)15-26-27-25(30)17-28(16-18-7-5-4-6-8-18)38(33,34)20-10-12-23(36-2)24(14-20)37-3/h4-15H,16-17H2,1-3H3,(H,27,30)/b26-15-.

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

2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide has a molecular weight of 542.57 g/mol, XLogP of 2.96, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 98093714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).