5-bromo-2-[[3-(2-hydroxyethylsulfonylmethyl)benzoyl]amino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide

C25H24BrN3O5S — CID 23107696

About 5-bromo-2-[[3-(2-hydroxyethylsulfonylmethyl)benzoyl]amino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide

5-bromo-2-[[3-(2-hydroxyethylsulfonylmethyl)benzoyl]amino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide (PubChem CID 23107696) has the molecular formula C25H24BrN3O5S and a molecular weight of 558.45 g/mol. Its IUPAC name is 5-bromo-2-[[3-(2-hydroxyethylsulfonylmethyl)benzoyl]amino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 5-bromo-2-[[3-(2-hydroxyethylsulfonylmethyl)benzoyl]amino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
• PubChem CID: 23107696
• Molecular Formula: C25H24BrN3O5S
• Molecular Weight: 558.45 g/mol
• Exact Mass: 557.06
• IUPAC Name: 5-bromo-2-[[3-(2-hydroxyethylsulfonylmethyl)benzoyl]amino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
• SMILES: Cc1ccc(/C=N/NC(=O)c2cc(Br)ccc2NC(=O)c2cccc(CS(=O)(=O)CCO)c2)cc1
• InChI: InChI=1S/C25H24BrN3O5S/c1-17-5-7-18(8-6-17)15-27-29-25(32)22-14-21(26)9-10-23(22)28-24(31)20-4-2-3-19(13-20)16-35(33,34)12-11-30/h2-10,13-15,30H,11-12,16H2,1H3,(H,28,31)(H,29,32)/b27-15+
• InChIKey: PKSDNGKYROTJLC-JFLMPSFJSA-N
• XLogP: 3.68
• TPSA: 124.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.45
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 5-bromo-2-[[3-(2-hydroxyethylsulfonylmethyl)benzoyl]amino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide?

The IUPAC name of 5-bromo-2-[[3-(2-hydroxyethylsulfonylmethyl)benzoyl]amino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide (CID 23107696) is 5-bromo-2-[[3-(2-hydroxyethylsulfonylmethyl)benzoyl]amino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide.

What is the SMILES notation for 5-bromo-2-[[3-(2-hydroxyethylsulfonylmethyl)benzoyl]amino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide?

The canonical SMILES for 5-bromo-2-[[3-(2-hydroxyethylsulfonylmethyl)benzoyl]amino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide is Cc1ccc(/C=N/NC(=O)c2cc(Br)ccc2NC(=O)c2cccc(CS(=O)(=O)CCO)c2)cc1.

What is the InChIKey of 5-bromo-2-[[3-(2-hydroxyethylsulfonylmethyl)benzoyl]amino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide?

The InChIKey is PKSDNGKYROTJLC-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H24BrN3O5S/c1-17-5-7-18(8-6-17)15-27-29-25(32)22-14-21(26)9-10-23(22)28-24(31)20-4-2-3-19(13-20)16-35(33,34)12-11-30/h2-10,13-15,30H,11-12,16H2,1H3,(H,28,31)(H,29,32)/b27-15+.

What are the key properties of 5-bromo-2-[[3-(2-hydroxyethylsulfonylmethyl)benzoyl]amino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide?

5-bromo-2-[[3-(2-hydroxyethylsulfonylmethyl)benzoyl]amino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide has a molecular weight of 558.45 g/mol, XLogP of 3.68, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-[[3-(2-hydroxyethylsulfonylmethyl)benzoyl]amino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide is sourced from PubChem (CID 23107696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).