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

C29H24ClN7O8S3 — CID 88884189

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

7-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-4-methyl-3-[(2-methyl-5-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid (PubChem CID 88884189) has the molecular formula C29H24ClN7O8S3 and a molecular weight of 730.21 g/mol. Its IUPAC name is 7-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-4-methyl-3-[(2-methyl-5-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 7-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-4-methyl-3-[(2-methyl-5-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 88884189
• Molecular Formula: C29H24ClN7O8S3
• Molecular Weight: 730.21 g/mol
• Exact Mass: 729.05
• IUPAC Name: 7-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-4-methyl-3-[(2-methyl-5-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
• SMILES: C=CS(=O)(=O)c1ccc(Nc2nc(Cl)nc(Nc3ccc4c(C)c(/N=N/c5cc(S(=O)(=O)O)ccc5C)c(S(=O)(=O)O)cc4c3)n2)cc1
• InChI: InChI=1S/C29H24ClN7O8S3/c1-4-46(38,39)21-10-6-19(7-11-21)31-28-33-27(30)34-29(35-28)32-20-8-12-23-17(3)26(25(48(43,44)45)14-18(23)13-20)37-36-24-15-22(47(40,41)42)9-5-16(24)2/h4-15H,1H2,2-3H3,(H,40,41,42)(H,43,44,45)(H2,31,32,33,34,35)/b37-36+
• InChIKey: MNRRDDJYGBHNOB-BSRQYYOTSA-N
• XLogP: 6.61
• TPSA: 230.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.21
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-4-methyl-3-[(2-methyl-5-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of 7-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-4-methyl-3-[(2-methyl-5-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid (CID 88884189) is 7-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-4-methyl-3-[(2-methyl-5-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid.

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

The canonical SMILES for 7-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-4-methyl-3-[(2-methyl-5-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid is C=CS(=O)(=O)c1ccc(Nc2nc(Cl)nc(Nc3ccc4c(C)c(/N=N/c5cc(S(=O)(=O)O)ccc5C)c(S(=O)(=O)O)cc4c3)n2)cc1.

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

The InChIKey is MNRRDDJYGBHNOB-BSRQYYOTSA-N. The full InChI is InChI=1S/C29H24ClN7O8S3/c1-4-46(38,39)21-10-6-19(7-11-21)31-28-33-27(30)34-29(35-28)32-20-8-12-23-17(3)26(25(48(43,44)45)14-18(23)13-20)37-36-24-15-22(47(40,41)42)9-5-16(24)2/h4-15H,1H2,2-3H3,(H,40,41,42)(H,43,44,45)(H2,31,32,33,34,35)/b37-36+.

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

7-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-4-methyl-3-[(2-methyl-5-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 730.21 g/mol, XLogP of 6.61, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-4-methyl-3-[(2-methyl-5-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 88884189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).