Nimesulide

C₁₃H₁₂N₂O₅S — CID 4495

About Nimesulide

Nimesulide (PubChem CID 4495) has the molecular formula C₁₃H₁₂N₂O₅S and a molecular weight of 308.31 g/mol. Its IUPAC name is N-(4-nitro-2-phenoxyphenyl)methanesulfonamide.

Molecular Properties

• Compound Name: Nimesulide
• PubChem CID: 4495
• Molecular Formula: C₁₃H₁₂N₂O₅S
• Molecular Weight: 308.31 g/mol
• Exact Mass: 308.05
• IUPAC Name: N-(4-nitro-2-phenoxyphenyl)methanesulfonamide
• SMILES: CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
• InChI: InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
• InChIKey: HYWYRSMBCFDLJT-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 98.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	308.31
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Nimesulide?

The IUPAC name of Nimesulide (CID 4495) is N-(4-nitro-2-phenoxyphenyl)methanesulfonamide.

What is the SMILES notation for Nimesulide?

The canonical SMILES for Nimesulide is CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1.

What is the InChIKey of Nimesulide?

The InChIKey is HYWYRSMBCFDLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3.

What are the key properties of Nimesulide?

Nimesulide has a molecular weight of 308.31 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Nimesulide is sourced from PubChem (CID 4495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4495 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1935 — approved-drug record (CC BY-SA 4.0)

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