5-[[4-chloro-6-(4-ethoxyanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(4-ethoxyanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid

C36H32Cl2N10O8S2 — CID 58671528

About 5-[[4-chloro-6-(4-ethoxyanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(4-ethoxyanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid

5-[[4-chloro-6-(4-ethoxyanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(4-ethoxyanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid (PubChem CID 58671528) has the molecular formula C36H32Cl2N10O8S2 and a molecular weight of 867.75 g/mol. Its IUPAC name is 5-[[4-chloro-6-(4-ethoxyanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(4-ethoxyanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[[4-chloro-6-(4-ethoxyanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(4-ethoxyanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid
• PubChem CID: 58671528
• Molecular Formula: C36H32Cl2N10O8S2
• Molecular Weight: 867.75 g/mol
• Exact Mass: 866.12
• IUPAC Name: 5-[[4-chloro-6-(4-ethoxyanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(4-ethoxyanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid
• SMILES: CCOc1ccc(Nc2nc(Cl)nc(Nc3ccc(/C=C/c4ccc(Nc5nc(Cl)nc(Nc6ccc(OCC)cc6)n5)cc4S(=O)(=O)O)c(SOOO)c3)n2)cc1
• InChI: InChI=1S/C36H32Cl2N10O8S2/c1-3-53-27-15-11-23(12-16-27)39-33-43-31(37)45-35(47-33)41-25-9-7-21(29(19-25)57-56-55-49)5-6-22-8-10-26(20-30(22)58(50,51)52)42-36-46-32(38)44-34(48-36)40-24-13-17-28(18-14-24)54-4-2/h5-20,49H,3-4H2,1-2H3,(H,50,51,52)(H2,39,41,43,45,47)(H2,40,42,44,46,48)/b6-5+
• InChIKey: UPTGBIKHKCFEQO-AATRIKPKSA-N
• XLogP: 8.98
• TPSA: 236.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	867.75
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-6-(4-ethoxyanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(4-ethoxyanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid?

The IUPAC name of 5-[[4-chloro-6-(4-ethoxyanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(4-ethoxyanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid (CID 58671528) is 5-[[4-chloro-6-(4-ethoxyanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(4-ethoxyanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid.

What is the SMILES notation for 5-[[4-chloro-6-(4-ethoxyanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(4-ethoxyanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid?

The canonical SMILES for 5-[[4-chloro-6-(4-ethoxyanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(4-ethoxyanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid is CCOc1ccc(Nc2nc(Cl)nc(Nc3ccc(/C=C/c4ccc(Nc5nc(Cl)nc(Nc6ccc(OCC)cc6)n5)cc4S(=O)(=O)O)c(SOOO)c3)n2)cc1.

What is the InChIKey of 5-[[4-chloro-6-(4-ethoxyanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(4-ethoxyanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid?

The InChIKey is UPTGBIKHKCFEQO-AATRIKPKSA-N. The full InChI is InChI=1S/C36H32Cl2N10O8S2/c1-3-53-27-15-11-23(12-16-27)39-33-43-31(37)45-35(47-33)41-25-9-7-21(29(19-25)57-56-55-49)5-6-22-8-10-26(20-30(22)58(50,51)52)42-36-46-32(38)44-34(48-36)40-24-13-17-28(18-14-24)54-4-2/h5-20,49H,3-4H2,1-2H3,(H,50,51,52)(H2,39,41,43,45,47)(H2,40,42,44,46,48)/b6-5+.

What are the key properties of 5-[[4-chloro-6-(4-ethoxyanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(4-ethoxyanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid?

5-[[4-chloro-6-(4-ethoxyanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(4-ethoxyanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid has a molecular weight of 867.75 g/mol, XLogP of 8.98, 18 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-6-(4-ethoxyanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(4-ethoxyanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 58671528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).