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

C40H42N14O6S2 — CID 72624830

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

5-[(4-anilino-6-piperazin-1-yl-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4-anilino-6-piperazin-1-yl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid (PubChem CID 72624830) has the molecular formula C40H42N14O6S2 and a molecular weight of 879.00 g/mol. Its IUPAC name is 5-[(4-anilino-6-piperazin-1-yl-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4-anilino-6-piperazin-1-yl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[(4-anilino-6-piperazin-1-yl-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4-anilino-6-piperazin-1-yl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid
• PubChem CID: 72624830
• Molecular Formula: C40H42N14O6S2
• Molecular Weight: 879.00 g/mol
• Exact Mass: 878.29
• IUPAC Name: 5-[(4-anilino-6-piperazin-1-yl-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4-anilino-6-piperazin-1-yl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid
• SMILES: O=S(=O)(O)c1cc(Nc2nc(Nc3ccccc3)nc(N3CCNCC3)n2)ccc1C=Cc1ccc(Nc2nc(Nc3ccccc3)nc(N3CCNCC3)n2)cc1SOOO
• InChI: InChI=1S/C40H42N14O6S2/c55-59-60-61-33-25-31(45-37-47-35(43-29-7-3-1-4-8-29)49-39(51-37)53-21-17-41-18-22-53)15-13-27(33)11-12-28-14-16-32(26-34(28)62(56,57)58)46-38-48-36(44-30-9-5-2-6-10-30)50-40(52-38)54-23-19-42-20-24-54/h1-16,25-26,41-42,55H,17-24H2,(H,56,57,58)(H2,43,45,47,49,51)(H2,44,46,48,50,52)
• InChIKey: XHUASSIETRKCLB-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 249.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	879.00
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

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-anilino-6-piperazin-1-yl-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4-anilino-6-piperazin-1-yl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid?

The IUPAC name of 5-[(4-anilino-6-piperazin-1-yl-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4-anilino-6-piperazin-1-yl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid (CID 72624830) is 5-[(4-anilino-6-piperazin-1-yl-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4-anilino-6-piperazin-1-yl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid.

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

The canonical SMILES for 5-[(4-anilino-6-piperazin-1-yl-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4-anilino-6-piperazin-1-yl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid is O=S(=O)(O)c1cc(Nc2nc(Nc3ccccc3)nc(N3CCNCC3)n2)ccc1C=Cc1ccc(Nc2nc(Nc3ccccc3)nc(N3CCNCC3)n2)cc1SOOO.

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

The InChIKey is XHUASSIETRKCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N14O6S2/c55-59-60-61-33-25-31(45-37-47-35(43-29-7-3-1-4-8-29)49-39(51-37)53-21-17-41-18-22-53)15-13-27(33)11-12-28-14-16-32(26-34(28)62(56,57)58)46-38-48-36(44-30-9-5-2-6-10-30)50-40(52-38)54-23-19-42-20-24-54/h1-16,25-26,41-42,55H,17-24H2,(H,56,57,58)(H2,43,45,47,49,51)(H2,44,46,48,50,52).

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

5-[(4-anilino-6-piperazin-1-yl-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4-anilino-6-piperazin-1-yl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid has a molecular weight of 879.00 g/mol, XLogP of 5.70, 16 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-anilino-6-piperazin-1-yl-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4-anilino-6-piperazin-1-yl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 72624830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).