5-[(4,6-dichloropyrimidin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloropyrimidin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

C22H14Cl4N6O6S2 — CID 14716286

About 5-[(4,6-dichloropyrimidin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloropyrimidin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

5-[(4,6-dichloropyrimidin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloropyrimidin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 14716286) has the molecular formula C22H14Cl4N6O6S2 and a molecular weight of 664.34 g/mol. Its IUPAC name is 5-[(4,6-dichloropyrimidin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloropyrimidin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[(4,6-dichloropyrimidin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloropyrimidin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
• PubChem CID: 14716286
• Molecular Formula: C22H14Cl4N6O6S2
• Molecular Weight: 664.34 g/mol
• Exact Mass: 661.92
• IUPAC Name: 5-[(4,6-dichloropyrimidin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloropyrimidin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
• SMILES: O=S(=O)(O)c1cc(Nc2nc(Cl)cc(Cl)n2)ccc1/C=C/c1ccc(Nc2nc(Cl)cc(Cl)n2)cc1S(=O)(=O)O
• InChI: InChI=1S/C22H14Cl4N6O6S2/c23-17-9-18(24)30-21(29-17)27-13-5-3-11(15(7-13)39(33,34)35)1-2-12-4-6-14(8-16(12)40(36,37)38)28-22-31-19(25)10-20(26)32-22/h1-10H,(H,27,29,30)(H,28,31,32)(H,33,34,35)(H,36,37,38)/b2-1+
• InChIKey: AASJOKUWGNXIIQ-OWOJBTEDSA-N
• XLogP: 6.03
• TPSA: 184.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.34
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 5-[(4,6-dichloropyrimidin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloropyrimidin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The IUPAC name of 5-[(4,6-dichloropyrimidin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloropyrimidin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 14716286) is 5-[(4,6-dichloropyrimidin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloropyrimidin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

What is the SMILES notation for 5-[(4,6-dichloropyrimidin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloropyrimidin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The canonical SMILES for 5-[(4,6-dichloropyrimidin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloropyrimidin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is O=S(=O)(O)c1cc(Nc2nc(Cl)cc(Cl)n2)ccc1/C=C/c1ccc(Nc2nc(Cl)cc(Cl)n2)cc1S(=O)(=O)O.

What is the InChIKey of 5-[(4,6-dichloropyrimidin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloropyrimidin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The InChIKey is AASJOKUWGNXIIQ-OWOJBTEDSA-N. The full InChI is InChI=1S/C22H14Cl4N6O6S2/c23-17-9-18(24)30-21(29-17)27-13-5-3-11(15(7-13)39(33,34)35)1-2-12-4-6-14(8-16(12)40(36,37)38)28-22-31-19(25)10-20(26)32-22/h1-10H,(H,27,29,30)(H,28,31,32)(H,33,34,35)(H,36,37,38)/b2-1+.

What are the key properties of 5-[(4,6-dichloropyrimidin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloropyrimidin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

5-[(4,6-dichloropyrimidin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloropyrimidin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 664.34 g/mol, XLogP of 6.03, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4,6-dichloropyrimidin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloropyrimidin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 14716286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).