2-amino-4-[[4-fluoro-6-[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

C17H17FN6O9S3 — CID 59668426

About 2-amino-4-[[4-fluoro-6-[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

2-amino-4-[[4-fluoro-6-[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (PubChem CID 59668426) has the molecular formula C17H17FN6O9S3 and a molecular weight of 564.56 g/mol. Its IUPAC name is 2-amino-4-[[4-fluoro-6-[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-amino-4-[[4-fluoro-6-[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
• PubChem CID: 59668426
• Molecular Formula: C17H17FN6O9S3
• Molecular Weight: 564.56 g/mol
• Exact Mass: 564.02
• IUPAC Name: 2-amino-4-[[4-fluoro-6-[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
• SMILES: Nc1cc(Nc2nc(F)nc(Nc3ccc(S(=O)(=O)CCOSOOO)cc3)n2)ccc1S(=O)(=O)O
• InChI: InChI=1S/C17H17FN6O9S3/c18-15-22-16(24-17(23-15)21-11-3-6-14(13(19)9-11)36(28,29)30)20-10-1-4-12(5-2-10)35(26,27)8-7-31-34-33-32-25/h1-6,9,25H,7-8,19H2,(H,28,29,30)(H2,20,21,22,23,24)
• InChIKey: ZEHOIICWKPCRQD-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 225.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.56
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[[4-fluoro-6-[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (CID 59668426) is 2-amino-4-[[4-fluoro-6-[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

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

The canonical SMILES for 2-amino-4-[[4-fluoro-6-[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is Nc1cc(Nc2nc(F)nc(Nc3ccc(S(=O)(=O)CCOSOOO)cc3)n2)ccc1S(=O)(=O)O.

What is the InChIKey of 2-amino-4-[[4-fluoro-6-[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The InChIKey is ZEHOIICWKPCRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN6O9S3/c18-15-22-16(24-17(23-15)21-11-3-6-14(13(19)9-11)36(28,29)30)20-10-1-4-12(5-2-10)35(26,27)8-7-31-34-33-32-25/h1-6,9,25H,7-8,19H2,(H,28,29,30)(H2,20,21,22,23,24).

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

2-amino-4-[[4-fluoro-6-[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid has a molecular weight of 564.56 g/mol, XLogP of 2.10, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[[4-fluoro-6-[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 59668426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).