Sulfadoxine

C₁₂H₁₄N₄O₄S — CID 17134

About Sulfadoxine

Sulfadoxine (PubChem CID 17134) has the molecular formula C₁₂H₁₄N₄O₄S and a molecular weight of 310.34 g/mol. Its IUPAC name is 4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: Sulfadoxine
• PubChem CID: 17134
• Molecular Formula: C₁₂H₁₄N₄O₄S
• Molecular Weight: 310.34 g/mol
• Exact Mass: 310.07
• IUPAC Name: 4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
• SMILES: COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC
• InChI: InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
• InChIKey: PJSFRIWCGOHTNF-UHFFFAOYSA-N
• XLogP: 0.88
• TPSA: 116.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	310.34
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Sulfadoxine?

The IUPAC name of Sulfadoxine (CID 17134) is 4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide.

What is the SMILES notation for Sulfadoxine?

The canonical SMILES for Sulfadoxine is COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC.

What is the InChIKey of Sulfadoxine?

The InChIKey is PJSFRIWCGOHTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16).

What are the key properties of Sulfadoxine?

Sulfadoxine has a molecular weight of 310.34 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Sulfadoxine is sourced from PubChem (CID 17134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 17134 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2503 — approved-drug record (CC BY-SA 4.0)

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