2-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]-5-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid

C26H26ClN9O9S2 — CID 87355406

About 2-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]-5-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid

2-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]-5-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid (PubChem CID 87355406) has the molecular formula C26H26ClN9O9S2 and a molecular weight of 708.14 g/mol. Its IUPAC name is 2-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]-5-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]-5-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid
• PubChem CID: 87355406
• Molecular Formula: C26H26ClN9O9S2
• Molecular Weight: 708.14 g/mol
• Exact Mass: 707.10
• IUPAC Name: 2-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]-5-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid
• SMILES: COc1nc(Cl)nc(Nc2ccc(C=Cc3ccc(Nc4nc(OC)nc(N5CCOCC5)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1
• InChI: InChI=1S/C26H26ClN9O9S2/c1-43-25-31-21(27)30-22(33-25)28-17-7-5-15(19(13-17)46(37,38)39)3-4-16-6-8-18(14-20(16)47(40,41)42)29-23-32-24(35-26(34-23)44-2)36-9-11-45-12-10-36/h3-8,13-14H,9-12H2,1-2H3,(H,37,38,39)(H,40,41,42)(H,28,30,31,33)(H,29,32,34,35)
• InChIKey: WEQLLGXHCXRVLR-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 241.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.14
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]-5-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid?

The IUPAC name of 2-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]-5-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid (CID 87355406) is 2-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]-5-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid.

What is the SMILES notation for 2-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]-5-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid?

The canonical SMILES for 2-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]-5-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid is COc1nc(Cl)nc(Nc2ccc(C=Cc3ccc(Nc4nc(OC)nc(N5CCOCC5)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1.

What is the InChIKey of 2-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]-5-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid?

The InChIKey is WEQLLGXHCXRVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN9O9S2/c1-43-25-31-21(27)30-22(33-25)28-17-7-5-15(19(13-17)46(37,38)39)3-4-16-6-8-18(14-20(16)47(40,41)42)29-23-32-24(35-26(34-23)44-2)36-9-11-45-12-10-36/h3-8,13-14H,9-12H2,1-2H3,(H,37,38,39)(H,40,41,42)(H,28,30,31,33)(H,29,32,34,35).

What are the key properties of 2-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]-5-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid?

2-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]-5-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid has a molecular weight of 708.14 g/mol, XLogP of 2.71, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]-5-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid is sourced from PubChem (CID 87355406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).