4-bromo-N-(6,8-dihydroxy-9-oxoxanthen-2-yl)benzenesulfonamide

C₁₉H₁₂BrNO₆S — CID 141478539

About 4-bromo-N-(6,8-dihydroxy-9-oxoxanthen-2-yl)benzenesulfonamide

4-bromo-N-(6,8-dihydroxy-9-oxoxanthen-2-yl)benzenesulfonamide (PubChem CID 141478539) has the molecular formula C₁₉H₁₂BrNO₆S and a molecular weight of 462.28 g/mol. Its IUPAC name is 4-bromo-N-(6,8-dihydroxy-9-oxoxanthen-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-bromo-N-(6,8-dihydroxy-9-oxoxanthen-2-yl)benzenesulfonamide
• PubChem CID: 141478539
• Molecular Formula: C₁₉H₁₂BrNO₆S
• Molecular Weight: 462.28 g/mol
• Exact Mass: 460.96
• IUPAC Name: 4-bromo-N-(6,8-dihydroxy-9-oxoxanthen-2-yl)benzenesulfonamide
• SMILES: O=c1c2cc(NS(=O)(=O)c3ccc(Br)cc3)ccc2oc2cc(O)cc(O)c12
• InChI: InChI=1S/C19H12BrNO6S/c20-10-1-4-13(5-2-10)28(25,26)21-11-3-6-16-14(7-11)19(24)18-15(23)8-12(22)9-17(18)27-16/h1-9,21-23H
• InChIKey: IULMZFJYODWBRV-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.28
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(6,8-dihydroxy-9-oxoxanthen-2-yl)benzenesulfonamide?

The IUPAC name of 4-bromo-N-(6,8-dihydroxy-9-oxoxanthen-2-yl)benzenesulfonamide (CID 141478539) is 4-bromo-N-(6,8-dihydroxy-9-oxoxanthen-2-yl)benzenesulfonamide.

What is the SMILES notation for 4-bromo-N-(6,8-dihydroxy-9-oxoxanthen-2-yl)benzenesulfonamide?

The canonical SMILES for 4-bromo-N-(6,8-dihydroxy-9-oxoxanthen-2-yl)benzenesulfonamide is O=c1c2cc(NS(=O)(=O)c3ccc(Br)cc3)ccc2oc2cc(O)cc(O)c12.

What is the InChIKey of 4-bromo-N-(6,8-dihydroxy-9-oxoxanthen-2-yl)benzenesulfonamide?

The InChIKey is IULMZFJYODWBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrNO6S/c20-10-1-4-13(5-2-10)28(25,26)21-11-3-6-16-14(7-11)19(24)18-15(23)8-12(22)9-17(18)27-16/h1-9,21-23H.

What are the key properties of 4-bromo-N-(6,8-dihydroxy-9-oxoxanthen-2-yl)benzenesulfonamide?

4-bromo-N-(6,8-dihydroxy-9-oxoxanthen-2-yl)benzenesulfonamide has a molecular weight of 462.28 g/mol, XLogP of 3.92, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-(6,8-dihydroxy-9-oxoxanthen-2-yl)benzenesulfonamide is sourced from PubChem (CID 141478539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141478539 — identifiers, structure, computed properties (public domain)

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