2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

C25H26N4O6S — CID 136764592

About 2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (PubChem CID 136764592) has the molecular formula C25H26N4O6S and a molecular weight of 510.57 g/mol. Its IUPAC name is 2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
• PubChem CID: 136764592
• Molecular Formula: C25H26N4O6S
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.16
• IUPAC Name: 2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
• SMILES: COc1cccc(/C=N\NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)c1O
• InChI: InChI=1S/C25H26N4O6S/c1-18(30)27-21-11-13-22(14-12-21)36(33,34)29(16-19-7-4-3-5-8-19)17-24(31)28-26-15-20-9-6-10-23(35-2)25(20)32/h3-15,32H,16-17H2,1-2H3,(H,27,30)(H,28,31)/b26-15-
• InChIKey: ZJBXTSBGJFBDCB-YSMPRRRNSA-N
• XLogP: 2.70
• TPSA: 137.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-acetamidophenyl)sulfonyl-benzylamino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (CID 136764592) is 2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is COc1cccc(/C=N\NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)c1O.

What is the InChIKey of 2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?

The InChIKey is ZJBXTSBGJFBDCB-YSMPRRRNSA-N. The full InChI is InChI=1S/C25H26N4O6S/c1-18(30)27-21-11-13-22(14-12-21)36(33,34)29(16-19-7-4-3-5-8-19)17-24(31)28-26-15-20-9-6-10-23(35-2)25(20)32/h3-15,32H,16-17H2,1-2H3,(H,27,30)(H,28,31)/b26-15-.

What are the key properties of 2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?

2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 510.57 g/mol, XLogP of 2.70, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 136764592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).