7-anilino-3-[[2,5-dimethoxy-4-[[4-(methylsulfamoyl)phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

C31H28N6O8S2 — CID 137126017

About 7-anilino-3-[[2,5-dimethoxy-4-[[4-(methylsulfamoyl)phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

7-anilino-3-[[2,5-dimethoxy-4-[[4-(methylsulfamoyl)phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 137126017) has the molecular formula C31H28N6O8S2 and a molecular weight of 676.73 g/mol. Its IUPAC name is 7-anilino-3-[[2,5-dimethoxy-4-[[4-(methylsulfamoyl)phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 7-anilino-3-[[2,5-dimethoxy-4-[[4-(methylsulfamoyl)phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
• PubChem CID: 137126017
• Molecular Formula: C31H28N6O8S2
• Molecular Weight: 676.73 g/mol
• Exact Mass: 676.14
• IUPAC Name: 7-anilino-3-[[2,5-dimethoxy-4-[[4-(methylsulfamoyl)phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
• SMILES: CNS(=O)(=O)c1ccc(/N=N/c2cc(OC)c(/N=N/c3c(S(=O)(=O)O)cc4cc(Nc5ccccc5)ccc4c3O)cc2OC)cc1
• InChI: InChI=1S/C31H28N6O8S2/c1-32-46(39,40)23-12-9-21(10-13-23)34-35-25-17-28(45-3)26(18-27(25)44-2)36-37-30-29(47(41,42)43)16-19-15-22(11-14-24(19)31(30)38)33-20-7-5-4-6-8-20/h4-18,32-33,38H,1-3H3,(H,41,42,43)/b35-34+,37-36+
• InChIKey: UEXKXBDMNXNERH-XGMUGIETSA-N
• XLogP: 7.29
• TPSA: 200.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	676.73
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-anilino-3-[[2,5-dimethoxy-4-[[4-(methylsulfamoyl)phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The IUPAC name of 7-anilino-3-[[2,5-dimethoxy-4-[[4-(methylsulfamoyl)phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (CID 137126017) is 7-anilino-3-[[2,5-dimethoxy-4-[[4-(methylsulfamoyl)phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.

What is the SMILES notation for 7-anilino-3-[[2,5-dimethoxy-4-[[4-(methylsulfamoyl)phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The canonical SMILES for 7-anilino-3-[[2,5-dimethoxy-4-[[4-(methylsulfamoyl)phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is CNS(=O)(=O)c1ccc(/N=N/c2cc(OC)c(/N=N/c3c(S(=O)(=O)O)cc4cc(Nc5ccccc5)ccc4c3O)cc2OC)cc1.

What is the InChIKey of 7-anilino-3-[[2,5-dimethoxy-4-[[4-(methylsulfamoyl)phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The InChIKey is UEXKXBDMNXNERH-XGMUGIETSA-N. The full InChI is InChI=1S/C31H28N6O8S2/c1-32-46(39,40)23-12-9-21(10-13-23)34-35-25-17-28(45-3)26(18-27(25)44-2)36-37-30-29(47(41,42)43)16-19-15-22(11-14-24(19)31(30)38)33-20-7-5-4-6-8-20/h4-18,32-33,38H,1-3H3,(H,41,42,43)/b35-34+,37-36+.

What are the key properties of 7-anilino-3-[[2,5-dimethoxy-4-[[4-(methylsulfamoyl)phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

7-anilino-3-[[2,5-dimethoxy-4-[[4-(methylsulfamoyl)phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 676.73 g/mol, XLogP of 7.29, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-anilino-3-[[2,5-dimethoxy-4-[[4-(methylsulfamoyl)phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 137126017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).