N-(2-formylphenyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide

C₂₁H₁₉NO₅S₂ — CID 139086666

About N-(2-formylphenyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide

N-(2-formylphenyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide (PubChem CID 139086666) has the molecular formula C₂₁H₁₉NO₅S₂ and a molecular weight of 429.52 g/mol. Its IUPAC name is N-(2-formylphenyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-(2-formylphenyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
• PubChem CID: 139086666
• Molecular Formula: C₂₁H₁₉NO₅S₂
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.07
• IUPAC Name: N-(2-formylphenyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)N(c2ccccc2C=O)S(=O)(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C21H19NO5S2/c1-16-7-11-19(12-8-16)28(24,25)22(21-6-4-3-5-18(21)15-23)29(26,27)20-13-9-17(2)10-14-20/h3-15H,1-2H3
• InChIKey: VOAGZDKIAAZCLG-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 88.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-formylphenyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide?

The IUPAC name of N-(2-formylphenyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide (CID 139086666) is N-(2-formylphenyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide.

What is the SMILES notation for N-(2-formylphenyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide?

The canonical SMILES for N-(2-formylphenyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(c2ccccc2C=O)S(=O)(=O)c2ccc(C)cc2)cc1.

What is the InChIKey of N-(2-formylphenyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide?

The InChIKey is VOAGZDKIAAZCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S2/c1-16-7-11-19(12-8-16)28(24,25)22(21-6-4-3-5-18(21)15-23)29(26,27)20-13-9-17(2)10-14-20/h3-15H,1-2H3.

What are the key properties of N-(2-formylphenyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide?

N-(2-formylphenyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide has a molecular weight of 429.52 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-formylphenyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide is sourced from PubChem (CID 139086666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139086666 — identifiers, structure, computed properties (public domain)

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