1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane

C₂₇H₃₃N₃O₆S₃ — CID 564157

About 1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane

1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane (PubChem CID 564157) has the molecular formula C₂₇H₃₃N₃O₆S₃ and a molecular weight of 591.78 g/mol. Its IUPAC name is 1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane.

Molecular Properties

• Compound Name: 1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane
• PubChem CID: 564157
• Molecular Formula: C₂₇H₃₃N₃O₆S₃
• Molecular Weight: 591.78 g/mol
• Exact Mass: 591.15
• IUPAC Name: 1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane
• SMILES: Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
• InChI: InChI=1S/C27H33N3O6S3/c1-22-4-10-25(11-5-22)37(31,32)28-16-18-29(38(33,34)26-12-6-23(2)7-13-26)20-21-30(19-17-28)39(35,36)27-14-8-24(3)9-15-27/h4-15H,16-21H2,1-3H3
• InChIKey: BLZOXONTWBENEK-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 112.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.78
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane?

The IUPAC name of 1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane (CID 564157) is 1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane.

What is the SMILES notation for 1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane?

The canonical SMILES for 1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane is Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1.

What is the InChIKey of 1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane?

The InChIKey is BLZOXONTWBENEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O6S3/c1-22-4-10-25(11-5-22)37(31,32)28-16-18-29(38(33,34)26-12-6-23(2)7-13-26)20-21-30(19-17-28)39(35,36)27-14-8-24(3)9-15-27/h4-15H,16-21H2,1-3H3.

What are the key properties of 1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane?

1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane has a molecular weight of 591.78 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane is sourced from PubChem (CID 564157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 564157 — identifiers, structure, computed properties (public domain)

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