7-[[4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-3-methylnaphthalene-1-sulfonic acid

C29H24ClN7O5S2 — CID 90368986

About 7-[[4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-3-methylnaphthalene-1-sulfonic acid

7-[[4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-3-methylnaphthalene-1-sulfonic acid (PubChem CID 90368986) has the molecular formula C29H24ClN7O5S2 and a molecular weight of 650.14 g/mol. Its IUPAC name is 7-[[4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-3-methylnaphthalene-1-sulfonic acid.

Molecular Properties

• Compound Name: 7-[[4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-3-methylnaphthalene-1-sulfonic acid
• PubChem CID: 90368986
• Molecular Formula: C29H24ClN7O5S2
• Molecular Weight: 650.14 g/mol
• Exact Mass: 649.10
• IUPAC Name: 7-[[4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-3-methylnaphthalene-1-sulfonic acid
• SMILES: C=CS(=O)(=O)c1ccc(Nc2nc(Cl)nc(Nc3ccc(/N=N/c4ccc5cc(C)cc(S(=O)(=O)O)c5c4)c(C)c3)n2)cc1
• InChI: InChI=1S/C29H24ClN7O5S2/c1-4-43(38,39)23-10-7-20(8-11-23)31-28-33-27(30)34-29(35-28)32-21-9-12-25(18(3)15-21)37-36-22-6-5-19-13-17(2)14-26(24(19)16-22)44(40,41)42/h4-16H,1H2,2-3H3,(H,40,41,42)(H2,31,32,33,34,35)/b37-36+
• InChIKey: RLEJZVNHHVFQOI-BSRQYYOTSA-N
• XLogP: 7.36
• TPSA: 175.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	650.14
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-3-methylnaphthalene-1-sulfonic acid?

The IUPAC name of 7-[[4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-3-methylnaphthalene-1-sulfonic acid (CID 90368986) is 7-[[4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-3-methylnaphthalene-1-sulfonic acid.

What is the SMILES notation for 7-[[4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-3-methylnaphthalene-1-sulfonic acid?

The canonical SMILES for 7-[[4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-3-methylnaphthalene-1-sulfonic acid is C=CS(=O)(=O)c1ccc(Nc2nc(Cl)nc(Nc3ccc(/N=N/c4ccc5cc(C)cc(S(=O)(=O)O)c5c4)c(C)c3)n2)cc1.

What is the InChIKey of 7-[[4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-3-methylnaphthalene-1-sulfonic acid?

The InChIKey is RLEJZVNHHVFQOI-BSRQYYOTSA-N. The full InChI is InChI=1S/C29H24ClN7O5S2/c1-4-43(38,39)23-10-7-20(8-11-23)31-28-33-27(30)34-29(35-28)32-21-9-12-25(18(3)15-21)37-36-22-6-5-19-13-17(2)14-26(24(19)16-22)44(40,41)42/h4-16H,1H2,2-3H3,(H,40,41,42)(H2,31,32,33,34,35)/b37-36+.

What are the key properties of 7-[[4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-3-methylnaphthalene-1-sulfonic acid?

7-[[4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-3-methylnaphthalene-1-sulfonic acid has a molecular weight of 650.14 g/mol, XLogP of 7.36, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-3-methylnaphthalene-1-sulfonic acid is sourced from PubChem (CID 90368986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).