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

C24H28N4O6S2 — CID 159373644

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

methyl 6-amino-5-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate (PubChem CID 159373644) has the molecular formula C24H28N4O6S2 and a molecular weight of 532.64 g/mol. Its IUPAC name is methyl 6-amino-5-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate.

Molecular Properties

• Compound Name: methyl 6-amino-5-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate
• PubChem CID: 159373644
• Molecular Formula: C24H28N4O6S2
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.15
• IUPAC Name: methyl 6-amino-5-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate
• SMILES: COS(=O)(=O)c1cc(O)c2c(/N=N/c3ccccc3S(=O)(=O)N(C)C3CCCCC3)c(N)ccc2c1
• InChI: InChI=1S/C24H28N4O6S2/c1-28(17-8-4-3-5-9-17)35(30,31)22-11-7-6-10-20(22)26-27-24-19(25)13-12-16-14-18(36(32,33)34-2)15-21(29)23(16)24/h6-7,10-15,17,29H,3-5,8-9,25H2,1-2H3/b27-26+
• InChIKey: QUVFUJKUIGMXKD-CYYJNZCTSA-N
• XLogP: 4.83
• TPSA: 151.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	4.83
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-[cyclohexyl(methyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate?

The IUPAC name of methyl 6-amino-5-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate (CID 159373644) is methyl 6-amino-5-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate.

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

The canonical SMILES for methyl 6-amino-5-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate is COS(=O)(=O)c1cc(O)c2c(/N=N/c3ccccc3S(=O)(=O)N(C)C3CCCCC3)c(N)ccc2c1.

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

The InChIKey is QUVFUJKUIGMXKD-CYYJNZCTSA-N. The full InChI is InChI=1S/C24H28N4O6S2/c1-28(17-8-4-3-5-9-17)35(30,31)22-11-7-6-10-20(22)26-27-24-19(25)13-12-16-14-18(36(32,33)34-2)15-21(29)23(16)24/h6-7,10-15,17,29H,3-5,8-9,25H2,1-2H3/b27-26+.

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

methyl 6-amino-5-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate has a molecular weight of 532.64 g/mol, XLogP of 4.83, 7 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-[cyclohexyl(methyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate is sourced from PubChem (CID 159373644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).