N-(benzenesulfonyl)-N-(4-ethylphenyl)-3-nitrobenzamide

C₂₁H₁₈N₂O₅S — CID 19211368

About N-(benzenesulfonyl)-N-(4-ethylphenyl)-3-nitrobenzamide

N-(benzenesulfonyl)-N-(4-ethylphenyl)-3-nitrobenzamide (PubChem CID 19211368) has the molecular formula C₂₁H₁₈N₂O₅S and a molecular weight of 410.45 g/mol. Its IUPAC name is N-(benzenesulfonyl)-N-(4-ethylphenyl)-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-(benzenesulfonyl)-N-(4-ethylphenyl)-3-nitrobenzamide
• PubChem CID: 19211368
• Molecular Formula: C₂₁H₁₈N₂O₅S
• Molecular Weight: 410.45 g/mol
• Exact Mass: 410.09
• IUPAC Name: N-(benzenesulfonyl)-N-(4-ethylphenyl)-3-nitrobenzamide
• SMILES: CCc1ccc(N(C(=O)c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1
• InChI: InChI=1S/C21H18N2O5S/c1-2-16-11-13-18(14-12-16)22(29(27,28)20-9-4-3-5-10-20)21(24)17-7-6-8-19(15-17)23(25)26/h3-15H,2H2,1H3
• InChIKey: YQFIXLOHSZPGBU-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 97.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.45
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
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 N-(benzenesulfonyl)-N-(4-ethylphenyl)-3-nitrobenzamide?

The IUPAC name of N-(benzenesulfonyl)-N-(4-ethylphenyl)-3-nitrobenzamide (CID 19211368) is N-(benzenesulfonyl)-N-(4-ethylphenyl)-3-nitrobenzamide.

What is the SMILES notation for N-(benzenesulfonyl)-N-(4-ethylphenyl)-3-nitrobenzamide?

The canonical SMILES for N-(benzenesulfonyl)-N-(4-ethylphenyl)-3-nitrobenzamide is CCc1ccc(N(C(=O)c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1.

What is the InChIKey of N-(benzenesulfonyl)-N-(4-ethylphenyl)-3-nitrobenzamide?

The InChIKey is YQFIXLOHSZPGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-2-16-11-13-18(14-12-16)22(29(27,28)20-9-4-3-5-10-20)21(24)17-7-6-8-19(15-17)23(25)26/h3-15H,2H2,1H3.

What are the key properties of N-(benzenesulfonyl)-N-(4-ethylphenyl)-3-nitrobenzamide?

N-(benzenesulfonyl)-N-(4-ethylphenyl)-3-nitrobenzamide has a molecular weight of 410.45 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(benzenesulfonyl)-N-(4-ethylphenyl)-3-nitrobenzamide is sourced from PubChem (CID 19211368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 19211368 — identifiers, structure, computed properties (public domain)

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