methyl 6-amino-5-[[2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate

C25H24N4O6S2 — CID 161224539

About methyl 6-amino-5-[[2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate

methyl 6-amino-5-[[2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate (PubChem CID 161224539) has the molecular formula C25H24N4O6S2 and a molecular weight of 540.62 g/mol. Its IUPAC name is methyl 6-amino-5-[[2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate.

Molecular Properties

• Compound Name: methyl 6-amino-5-[[2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate
• PubChem CID: 161224539
• Molecular Formula: C25H24N4O6S2
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.11
• IUPAC Name: methyl 6-amino-5-[[2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate
• SMILES: CCN(c1ccccc1)S(=O)(=O)c1ccccc1/N=N/c1c(N)ccc2cc(S(=O)(=O)OC)cc(O)c12
• InChI: InChI=1S/C25H24N4O6S2/c1-3-29(18-9-5-4-6-10-18)36(31,32)23-12-8-7-11-21(23)27-28-25-20(26)14-13-17-15-19(37(33,34)35-2)16-22(30)24(17)25/h4-16,30H,3,26H2,1-2H3/b28-27+
• InChIKey: UJBIIQKVBXBYRI-BYYHNAKLSA-N
• XLogP: 5.09
• TPSA: 151.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-[[2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate?

The IUPAC name of methyl 6-amino-5-[[2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate (CID 161224539) is methyl 6-amino-5-[[2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate.

What is the SMILES notation for methyl 6-amino-5-[[2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate?

The canonical SMILES for methyl 6-amino-5-[[2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate is CCN(c1ccccc1)S(=O)(=O)c1ccccc1/N=N/c1c(N)ccc2cc(S(=O)(=O)OC)cc(O)c12.

What is the InChIKey of methyl 6-amino-5-[[2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate?

The InChIKey is UJBIIQKVBXBYRI-BYYHNAKLSA-N. The full InChI is InChI=1S/C25H24N4O6S2/c1-3-29(18-9-5-4-6-10-18)36(31,32)23-12-8-7-11-21(23)27-28-25-20(26)14-13-17-15-19(37(33,34)35-2)16-22(30)24(17)25/h4-16,30H,3,26H2,1-2H3/b28-27+.

What are the key properties of methyl 6-amino-5-[[2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate?

methyl 6-amino-5-[[2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate has a molecular weight of 540.62 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-amino-5-[[2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate is sourced from PubChem (CID 161224539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).