3-[[3-[[4-chloro-6-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

C26H20ClN7O10S3 — CID 135970861

About 3-[[3-[[4-chloro-6-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

3-[[3-[[4-chloro-6-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 135970861) has the molecular formula C26H20ClN7O10S3 and a molecular weight of 722.14 g/mol. Its IUPAC name is 3-[[3-[[4-chloro-6-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[3-[[4-chloro-6-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
• PubChem CID: 135970861
• Molecular Formula: C26H20ClN7O10S3
• Molecular Weight: 722.14 g/mol
• Exact Mass: 721.01
• IUPAC Name: 3-[[3-[[4-chloro-6-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
• SMILES: CS(=O)(=O)c1ccc(Nc2nc(Cl)nc(Nc3cc(S(=O)(=O)O)cc(/N=N/c4c(S(=O)(=O)O)cc5ccccc5c4O)c3O)n2)cc1
• InChI: InChI=1S/C26H20ClN7O10S3/c1-45(37,38)15-8-6-14(7-9-15)28-25-30-24(27)31-26(32-25)29-18-11-16(46(39,40)41)12-19(23(18)36)33-34-21-20(47(42,43)44)10-13-4-2-3-5-17(13)22(21)35/h2-12,35-36H,1H3,(H,39,40,41)(H,42,43,44)(H2,28,29,30,31,32)/b34-33+
• InChIKey: KAQNFPULRCPBCM-JEIPZWNWSA-N
• XLogP: 4.89
• TPSA: 270.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	722.14
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 3-[[3-[[4-chloro-6-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The IUPAC name of 3-[[3-[[4-chloro-6-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (CID 135970861) is 3-[[3-[[4-chloro-6-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.

What is the SMILES notation for 3-[[3-[[4-chloro-6-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The canonical SMILES for 3-[[3-[[4-chloro-6-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is CS(=O)(=O)c1ccc(Nc2nc(Cl)nc(Nc3cc(S(=O)(=O)O)cc(/N=N/c4c(S(=O)(=O)O)cc5ccccc5c4O)c3O)n2)cc1.

What is the InChIKey of 3-[[3-[[4-chloro-6-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The InChIKey is KAQNFPULRCPBCM-JEIPZWNWSA-N. The full InChI is InChI=1S/C26H20ClN7O10S3/c1-45(37,38)15-8-6-14(7-9-15)28-25-30-24(27)31-26(32-25)29-18-11-16(46(39,40)41)12-19(23(18)36)33-34-21-20(47(42,43)44)10-13-4-2-3-5-17(13)22(21)35/h2-12,35-36H,1H3,(H,39,40,41)(H,42,43,44)(H2,28,29,30,31,32)/b34-33+.

What are the key properties of 3-[[3-[[4-chloro-6-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

3-[[3-[[4-chloro-6-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 722.14 g/mol, XLogP of 4.89, 9 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[[4-chloro-6-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 135970861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).