3-[[4,6-bis(4-methylsulfonylbutyl)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

C19H28N4O7S3 — CID 157285281

About 3-[[4,6-bis(4-methylsulfonylbutyl)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

3-[[4,6-bis(4-methylsulfonylbutyl)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (PubChem CID 157285281) has the molecular formula C19H28N4O7S3 and a molecular weight of 520.66 g/mol. Its IUPAC name is 3-[[4,6-bis(4-methylsulfonylbutyl)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[[4,6-bis(4-methylsulfonylbutyl)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
• PubChem CID: 157285281
• Molecular Formula: C19H28N4O7S3
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.11
• IUPAC Name: 3-[[4,6-bis(4-methylsulfonylbutyl)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
• SMILES: CS(=O)(=O)CCCCc1nc(CCCCS(C)(=O)=O)nc(Nc2cccc(S(=O)(=O)O)c2)n1
• InChI: InChI=1S/C19H28N4O7S3/c1-31(24,25)12-5-3-10-17-21-18(11-4-6-13-32(2,26)27)23-19(22-17)20-15-8-7-9-16(14-15)33(28,29)30/h7-9,14H,3-6,10-13H2,1-2H3,(H,28,29,30)(H,20,21,22,23)
• InChIKey: FHLJPRIBPHMVEE-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 173.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4,6-bis(4-methylsulfonylbutyl)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The IUPAC name of 3-[[4,6-bis(4-methylsulfonylbutyl)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (CID 157285281) is 3-[[4,6-bis(4-methylsulfonylbutyl)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

What is the SMILES notation for 3-[[4,6-bis(4-methylsulfonylbutyl)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The canonical SMILES for 3-[[4,6-bis(4-methylsulfonylbutyl)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is CS(=O)(=O)CCCCc1nc(CCCCS(C)(=O)=O)nc(Nc2cccc(S(=O)(=O)O)c2)n1.

What is the InChIKey of 3-[[4,6-bis(4-methylsulfonylbutyl)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The InChIKey is FHLJPRIBPHMVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O7S3/c1-31(24,25)12-5-3-10-17-21-18(11-4-6-13-32(2,26)27)23-19(22-17)20-15-8-7-9-16(14-15)33(28,29)30/h7-9,14H,3-6,10-13H2,1-2H3,(H,28,29,30)(H,20,21,22,23).

What are the key properties of 3-[[4,6-bis(4-methylsulfonylbutyl)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

3-[[4,6-bis(4-methylsulfonylbutyl)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid has a molecular weight of 520.66 g/mol, XLogP of 1.60, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4,6-bis(4-methylsulfonylbutyl)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 157285281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).