5-hydroxy-N-(2-methylsulfonylethyl)-2-nitrobenzamide

C₁₀H₁₂N₂O₆S — CID 102741327

About 5-hydroxy-N-(2-methylsulfonylethyl)-2-nitrobenzamide

5-hydroxy-N-(2-methylsulfonylethyl)-2-nitrobenzamide (PubChem CID 102741327) has the molecular formula C₁₀H₁₂N₂O₆S and a molecular weight of 288.28 g/mol. Its IUPAC name is 5-hydroxy-N-(2-methylsulfonylethyl)-2-nitrobenzamide.

Molecular Properties

• Compound Name: 5-hydroxy-N-(2-methylsulfonylethyl)-2-nitrobenzamide
• PubChem CID: 102741327
• Molecular Formula: C₁₀H₁₂N₂O₆S
• Molecular Weight: 288.28 g/mol
• Exact Mass: 288.04
• IUPAC Name: 5-hydroxy-N-(2-methylsulfonylethyl)-2-nitrobenzamide
• SMILES: CS(=O)(=O)CCNC(=O)c1cc(O)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C10H12N2O6S/c1-19(17,18)5-4-11-10(14)8-6-7(13)2-3-9(8)12(15)16/h2-3,6,13H,4-5H2,1H3,(H,11,14)
• InChIKey: NDXCXLJCDSZXEG-UHFFFAOYSA-N
• XLogP: 0.07
• TPSA: 126.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	288.28
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 5-hydroxy-N-(2-methylsulfonylethyl)-2-nitrobenzamide?

The IUPAC name of 5-hydroxy-N-(2-methylsulfonylethyl)-2-nitrobenzamide (CID 102741327) is 5-hydroxy-N-(2-methylsulfonylethyl)-2-nitrobenzamide.

What is the SMILES notation for 5-hydroxy-N-(2-methylsulfonylethyl)-2-nitrobenzamide?

The canonical SMILES for 5-hydroxy-N-(2-methylsulfonylethyl)-2-nitrobenzamide is CS(=O)(=O)CCNC(=O)c1cc(O)ccc1[N+](=O)[O-].

What is the InChIKey of 5-hydroxy-N-(2-methylsulfonylethyl)-2-nitrobenzamide?

The InChIKey is NDXCXLJCDSZXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O6S/c1-19(17,18)5-4-11-10(14)8-6-7(13)2-3-9(8)12(15)16/h2-3,6,13H,4-5H2,1H3,(H,11,14).

What are the key properties of 5-hydroxy-N-(2-methylsulfonylethyl)-2-nitrobenzamide?

5-hydroxy-N-(2-methylsulfonylethyl)-2-nitrobenzamide has a molecular weight of 288.28 g/mol, XLogP of 0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-N-(2-methylsulfonylethyl)-2-nitrobenzamide is sourced from PubChem (CID 102741327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 102741327 — identifiers, structure, computed properties (public domain)

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