sodium 5-[[2-[(4-acetamidophenyl)-phenylsulfamoyl]phenyl]diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonate

C30H24N5NaO7S2 — CID 135765401

About sodium 5-[[2-[(4-acetamidophenyl)-phenylsulfamoyl]phenyl]diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonate

sodium 5-[[2-[(4-acetamidophenyl)-phenylsulfamoyl]phenyl]diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonate (PubChem CID 135765401) has the molecular formula C30H24N5NaO7S2 and a molecular weight of 653.67 g/mol. Its IUPAC name is sodium 5-[[2-[(4-acetamidophenyl)-phenylsulfamoyl]phenyl]diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonate.

Molecular Properties

• Compound Name: sodium 5-[[2-[(4-acetamidophenyl)-phenylsulfamoyl]phenyl]diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonate
• PubChem CID: 135765401
• Molecular Formula: C30H24N5NaO7S2
• Molecular Weight: 653.67 g/mol
• Exact Mass: 653.10
• IUPAC Name: sodium 5-[[2-[(4-acetamidophenyl)-phenylsulfamoyl]phenyl]diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonate
• SMILES: CC(=O)Nc1ccc(N(c2ccccc2)S(=O)(=O)c2ccccc2/N=N/c2c(N)ccc3cc(S(=O)(=O)[O-])cc(O)c23)cc1.[Na+]
• InChI: InChI=1S/C30H25N5O7S2.Na/c1-19(36)32-21-12-14-23(15-13-21)35(22-7-3-2-4-8-22)43(38,39)28-10-6-5-9-26(28)33-34-30-25(31)16-11-20-17-24(44(40,41)42)18-27(37)29(20)30;/h2-18,37H,31H2,1H3,(H,32,36)(H,40,41,42);/q;+1/p-1/b34-33+
• InChIKey: JXLKLEVWBDCHFA-GGTLNOMSSA-M
• XLogP: 2.94
• TPSA: 194.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.67
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 sodium 5-[[2-[(4-acetamidophenyl)-phenylsulfamoyl]phenyl]diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonate?

The IUPAC name of sodium 5-[[2-[(4-acetamidophenyl)-phenylsulfamoyl]phenyl]diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonate (CID 135765401) is sodium 5-[[2-[(4-acetamidophenyl)-phenylsulfamoyl]phenyl]diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonate.

What is the SMILES notation for sodium 5-[[2-[(4-acetamidophenyl)-phenylsulfamoyl]phenyl]diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonate?

The canonical SMILES for sodium 5-[[2-[(4-acetamidophenyl)-phenylsulfamoyl]phenyl]diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonate is CC(=O)Nc1ccc(N(c2ccccc2)S(=O)(=O)c2ccccc2/N=N/c2c(N)ccc3cc(S(=O)(=O)[O-])cc(O)c23)cc1.[Na+].

What is the InChIKey of sodium 5-[[2-[(4-acetamidophenyl)-phenylsulfamoyl]phenyl]diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonate?

The InChIKey is JXLKLEVWBDCHFA-GGTLNOMSSA-M. The full InChI is InChI=1S/C30H25N5O7S2.Na/c1-19(36)32-21-12-14-23(15-13-21)35(22-7-3-2-4-8-22)43(38,39)28-10-6-5-9-26(28)33-34-30-25(31)16-11-20-17-24(44(40,41)42)18-27(37)29(20)30;/h2-18,37H,31H2,1H3,(H,32,36)(H,40,41,42);/q;+1/p-1/b34-33+;.

What are the key properties of sodium 5-[[2-[(4-acetamidophenyl)-phenylsulfamoyl]phenyl]diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonate?

sodium 5-[[2-[(4-acetamidophenyl)-phenylsulfamoyl]phenyl]diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonate has a molecular weight of 653.67 g/mol, XLogP of 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 5-[[2-[(4-acetamidophenyl)-phenylsulfamoyl]phenyl]diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonate is sourced from PubChem (CID 135765401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).