2,4-diamino-3-[(2-benzylphenyl)diazenyl]-5-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]benzenesulfonic acid

C26H24N6O6S2 — CID 136954758

About 2,4-diamino-3-[(2-benzylphenyl)diazenyl]-5-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]benzenesulfonic acid

2,4-diamino-3-[(2-benzylphenyl)diazenyl]-5-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]benzenesulfonic acid (PubChem CID 136954758) has the molecular formula C26H24N6O6S2 and a molecular weight of 580.65 g/mol. Its IUPAC name is 2,4-diamino-3-[(2-benzylphenyl)diazenyl]-5-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2,4-diamino-3-[(2-benzylphenyl)diazenyl]-5-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]benzenesulfonic acid
• PubChem CID: 136954758
• Molecular Formula: C26H24N6O6S2
• Molecular Weight: 580.65 g/mol
• Exact Mass: 580.12
• IUPAC Name: 2,4-diamino-3-[(2-benzylphenyl)diazenyl]-5-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]benzenesulfonic acid
• SMILES: CS(=O)(=O)c1ccc(O)c(/N=N/c2cc(S(=O)(=O)O)c(N)c(/N=N/c3ccccc3Cc3ccccc3)c2N)c1
• InChI: InChI=1S/C26H24N6O6S2/c1-39(34,35)18-11-12-22(33)20(14-18)30-31-21-15-23(40(36,37)38)25(28)26(24(21)27)32-29-19-10-6-5-9-17(19)13-16-7-3-2-4-8-16/h2-12,14-15,33H,13,27-28H2,1H3,(H,36,37,38)/b31-30+,32-29+
• InChIKey: RCHCFCDZENXCRI-JUVFNHDTSA-N
• XLogP: 5.63
• TPSA: 210.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	580.65
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 2,4-diamino-3-[(2-benzylphenyl)diazenyl]-5-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]benzenesulfonic acid?

The IUPAC name of 2,4-diamino-3-[(2-benzylphenyl)diazenyl]-5-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]benzenesulfonic acid (CID 136954758) is 2,4-diamino-3-[(2-benzylphenyl)diazenyl]-5-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]benzenesulfonic acid.

What is the SMILES notation for 2,4-diamino-3-[(2-benzylphenyl)diazenyl]-5-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]benzenesulfonic acid?

The canonical SMILES for 2,4-diamino-3-[(2-benzylphenyl)diazenyl]-5-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]benzenesulfonic acid is CS(=O)(=O)c1ccc(O)c(/N=N/c2cc(S(=O)(=O)O)c(N)c(/N=N/c3ccccc3Cc3ccccc3)c2N)c1.

What is the InChIKey of 2,4-diamino-3-[(2-benzylphenyl)diazenyl]-5-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]benzenesulfonic acid?

The InChIKey is RCHCFCDZENXCRI-JUVFNHDTSA-N. The full InChI is InChI=1S/C26H24N6O6S2/c1-39(34,35)18-11-12-22(33)20(14-18)30-31-21-15-23(40(36,37)38)25(28)26(24(21)27)32-29-19-10-6-5-9-17(19)13-16-7-3-2-4-8-16/h2-12,14-15,33H,13,27-28H2,1H3,(H,36,37,38)/b31-30+,32-29+.

What are the key properties of 2,4-diamino-3-[(2-benzylphenyl)diazenyl]-5-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]benzenesulfonic acid?

2,4-diamino-3-[(2-benzylphenyl)diazenyl]-5-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]benzenesulfonic acid has a molecular weight of 580.65 g/mol, XLogP of 5.63, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diamino-3-[(2-benzylphenyl)diazenyl]-5-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]benzenesulfonic acid is sourced from PubChem (CID 136954758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).