N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide

C24H23BrClN3O6S — CID 137043523

About N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide

N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide (PubChem CID 137043523) has the molecular formula C24H23BrClN3O6S and a molecular weight of 596.89 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide.

Molecular Properties

• Compound Name: N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide
• PubChem CID: 137043523
• Molecular Formula: C24H23BrClN3O6S
• Molecular Weight: 596.89 g/mol
• Exact Mass: 595.02
• IUPAC Name: N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide
• SMILES: CCOc1ccccc1N(CC(=O)N/N=C\c1cc(Br)c(O)c(OC)c1)S(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C24H23BrClN3O6S/c1-3-35-21-7-5-4-6-20(21)29(36(32,33)18-10-8-17(26)9-11-18)15-23(30)28-27-14-16-12-19(25)24(31)22(13-16)34-2/h4-14,31H,3,15H2,1-2H3,(H,28,30)/b27-14-
• InChIKey: UBNPCBMFJKNGOU-VYYCAZPPSA-N
• XLogP: 4.56
• TPSA: 117.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.89
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', '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 N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide?

The IUPAC name of N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide (CID 137043523) is N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide.

What is the SMILES notation for N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide?

The canonical SMILES for N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide is CCOc1ccccc1N(CC(=O)N/N=C\c1cc(Br)c(O)c(OC)c1)S(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide?

The InChIKey is UBNPCBMFJKNGOU-VYYCAZPPSA-N. The full InChI is InChI=1S/C24H23BrClN3O6S/c1-3-35-21-7-5-4-6-20(21)29(36(32,33)18-10-8-17(26)9-11-18)15-23(30)28-27-14-16-12-19(25)24(31)22(13-16)34-2/h4-14,31H,3,15H2,1-2H3,(H,28,30)/b27-14-.

What are the key properties of N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide?

N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide has a molecular weight of 596.89 g/mol, XLogP of 4.56, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide is sourced from PubChem (CID 137043523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).