3-[2-(dibutylamino)-2-oxoethyl]-2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid

C28H33N5O6S — CID 150955882

About 3-[2-(dibutylamino)-2-oxoethyl]-2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid

3-[2-(dibutylamino)-2-oxoethyl]-2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid (PubChem CID 150955882) has the molecular formula C28H33N5O6S and a molecular weight of 567.67 g/mol. Its IUPAC name is 3-[2-(dibutylamino)-2-oxoethyl]-2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-(dibutylamino)-2-oxoethyl]-2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid
• PubChem CID: 150955882
• Molecular Formula: C28H33N5O6S
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.22
• IUPAC Name: 3-[2-(dibutylamino)-2-oxoethyl]-2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid
• SMILES: CCCCN(CCCC)C(=O)Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc(C(=O)O)c1O
• InChI: InChI=1S/C28H33N5O6S/c1-3-5-15-33(16-6-4-2)26(34)18-20-17-22(19-24(27(20)35)28(36)37)31-30-21-10-12-23(13-11-21)40(38,39)32-25-9-7-8-14-29-25/h7-14,17,19,35H,3-6,15-16,18H2,1-2H3,(H,29,32)(H,36,37)/b31-30+
• InChIKey: LLBQVVGURQVNSB-NVQSTNCTSA-N
• XLogP: 5.67
• TPSA: 161.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dibutylamino)-2-oxoethyl]-2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid?

The IUPAC name of 3-[2-(dibutylamino)-2-oxoethyl]-2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid (CID 150955882) is 3-[2-(dibutylamino)-2-oxoethyl]-2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid.

What is the SMILES notation for 3-[2-(dibutylamino)-2-oxoethyl]-2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid?

The canonical SMILES for 3-[2-(dibutylamino)-2-oxoethyl]-2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid is CCCCN(CCCC)C(=O)Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc(C(=O)O)c1O.

What is the InChIKey of 3-[2-(dibutylamino)-2-oxoethyl]-2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid?

The InChIKey is LLBQVVGURQVNSB-NVQSTNCTSA-N. The full InChI is InChI=1S/C28H33N5O6S/c1-3-5-15-33(16-6-4-2)26(34)18-20-17-22(19-24(27(20)35)28(36)37)31-30-21-10-12-23(13-11-21)40(38,39)32-25-9-7-8-14-29-25/h7-14,17,19,35H,3-6,15-16,18H2,1-2H3,(H,29,32)(H,36,37)/b31-30+.

What are the key properties of 3-[2-(dibutylamino)-2-oxoethyl]-2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid?

3-[2-(dibutylamino)-2-oxoethyl]-2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid has a molecular weight of 567.67 g/mol, XLogP of 5.67, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(dibutylamino)-2-oxoethyl]-2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 150955882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).