5-[[4,6-bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid

C17H24N8O8S2 — CID 90253652

About 5-[[4,6-bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid

5-[[4,6-bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 90253652) has the molecular formula C17H24N8O8S2 and a molecular weight of 532.56 g/mol. Its IUPAC name is 5-[[4,6-bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[[4,6-bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid
• PubChem CID: 90253652
• Molecular Formula: C17H24N8O8S2
• Molecular Weight: 532.56 g/mol
• Exact Mass: 532.12
• IUPAC Name: 5-[[4,6-bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid
• SMILES: CS(=O)(=O)NCCNc1nc(NCCNS(C)(=O)=O)nc(Nc2cc(C(=O)O)cc(C(=O)O)c2)n1
• InChI: InChI=1S/C17H24N8O8S2/c1-34(30,31)20-5-3-18-15-23-16(19-4-6-21-35(2,32)33)25-17(24-15)22-12-8-10(13(26)27)7-11(9-12)14(28)29/h7-9,20-21H,3-6H2,1-2H3,(H,26,27)(H,28,29)(H3,18,19,22,23,24,25)
• InChIKey: HZYGHUVKBWTLFX-UHFFFAOYSA-N
• XLogP: -1.07
• TPSA: 241.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	532.56
LogP ≤ 5	-1.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[[4,6-bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid (CID 90253652) is 5-[[4,6-bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid.

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

The canonical SMILES for 5-[[4,6-bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid is CS(=O)(=O)NCCNc1nc(NCCNS(C)(=O)=O)nc(Nc2cc(C(=O)O)cc(C(=O)O)c2)n1.

What is the InChIKey of 5-[[4,6-bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid?

The InChIKey is HZYGHUVKBWTLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N8O8S2/c1-34(30,31)20-5-3-18-15-23-16(19-4-6-21-35(2,32)33)25-17(24-15)22-12-8-10(13(26)27)7-11(9-12)14(28)29/h7-9,20-21H,3-6H2,1-2H3,(H,26,27)(H,28,29)(H3,18,19,22,23,24,25).

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

5-[[4,6-bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 532.56 g/mol, XLogP of -1.07, 14 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4,6-bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 90253652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).