N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetamide

C25H25BrClN3O8S — CID 165366783

About N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetamide

N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetamide (PubChem CID 165366783) has the molecular formula C25H25BrClN3O8S and a molecular weight of 642.91 g/mol. Its IUPAC name is N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetamide.

Molecular Properties

• Compound Name: N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetamide
• PubChem CID: 165366783
• Molecular Formula: C25H25BrClN3O8S
• Molecular Weight: 642.91 g/mol
• Exact Mass: 641.02
• IUPAC Name: N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2cc(Br)c(O)c(OC)c2)c2cc(Cl)ccc2OC)cc1OC
• InChI: InChI=1S/C25H25BrClN3O8S/c1-35-20-7-5-16(27)11-19(20)30(39(33,34)17-6-8-21(36-2)22(12-17)37-3)14-24(31)29-28-13-15-9-18(26)25(32)23(10-15)38-4/h5-13,32H,14H2,1-4H3,(H,29,31)
• InChIKey: WHHOZERAQJBQLH-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 135.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.91
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetamide?

The IUPAC name of N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetamide (CID 165366783) is N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetamide.

What is the SMILES notation for N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetamide?

The canonical SMILES for N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2cc(Br)c(O)c(OC)c2)c2cc(Cl)ccc2OC)cc1OC.

What is the InChIKey of N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetamide?

The InChIKey is WHHOZERAQJBQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrClN3O8S/c1-35-20-7-5-16(27)11-19(20)30(39(33,34)17-6-8-21(36-2)22(12-17)37-3)14-24(31)29-28-13-15-9-18(26)25(32)23(10-15)38-4/h5-13,32H,14H2,1-4H3,(H,29,31).

What are the key properties of N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetamide?

N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetamide has a molecular weight of 642.91 g/mol, XLogP of 4.19, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetamide is sourced from PubChem (CID 165366783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).