2-[[5-cyano-6-[2-(2-hydroxyethylsulfinyl)ethylamino]-2-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfinophenyl)diazenyl]benzenesulfonic acid

C27H32N8O8S3 — CID 143390706

About 2-[[5-cyano-6-[2-(2-hydroxyethylsulfinyl)ethylamino]-2-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfinophenyl)diazenyl]benzenesulfonic acid

2-[[5-cyano-6-[2-(2-hydroxyethylsulfinyl)ethylamino]-2-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfinophenyl)diazenyl]benzenesulfonic acid (PubChem CID 143390706) has the molecular formula C27H32N8O8S3 and a molecular weight of 692.80 g/mol. Its IUPAC name is 2-[[5-cyano-6-[2-(2-hydroxyethylsulfinyl)ethylamino]-2-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfinophenyl)diazenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[5-cyano-6-[2-(2-hydroxyethylsulfinyl)ethylamino]-2-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfinophenyl)diazenyl]benzenesulfonic acid
• PubChem CID: 143390706
• Molecular Formula: C27H32N8O8S3
• Molecular Weight: 692.80 g/mol
• Exact Mass: 692.15
• IUPAC Name: 2-[[5-cyano-6-[2-(2-hydroxyethylsulfinyl)ethylamino]-2-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfinophenyl)diazenyl]benzenesulfonic acid
• SMILES: COCCCNc1nc(NCCS(=O)CCO)c(C#N)c(C)c1/N=N/c1ccc(/N=N/c2ccc(S(=O)O)cc2)cc1S(=O)(=O)O
• InChI: InChI=1S/C27H32N8O8S3/c1-18-22(17-28)26(30-11-14-44(37)15-12-36)31-27(29-10-3-13-43-2)25(18)35-34-23-9-6-20(16-24(23)46(40,41)42)33-32-19-4-7-21(8-5-19)45(38)39/h4-9,16,36H,3,10-15H2,1-2H3,(H,38,39)(H2,29,30,31)(H,40,41,42)/b33-32+,35-34+
• InChIKey: DDLNONTVPZMLAR-VPHDGDOJSA-N
• XLogP: 4.52
• TPSA: 248.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.80
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyano-6-[2-(2-hydroxyethylsulfinyl)ethylamino]-2-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfinophenyl)diazenyl]benzenesulfonic acid?

The IUPAC name of 2-[[5-cyano-6-[2-(2-hydroxyethylsulfinyl)ethylamino]-2-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfinophenyl)diazenyl]benzenesulfonic acid (CID 143390706) is 2-[[5-cyano-6-[2-(2-hydroxyethylsulfinyl)ethylamino]-2-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfinophenyl)diazenyl]benzenesulfonic acid.

What is the SMILES notation for 2-[[5-cyano-6-[2-(2-hydroxyethylsulfinyl)ethylamino]-2-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfinophenyl)diazenyl]benzenesulfonic acid?

The canonical SMILES for 2-[[5-cyano-6-[2-(2-hydroxyethylsulfinyl)ethylamino]-2-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfinophenyl)diazenyl]benzenesulfonic acid is COCCCNc1nc(NCCS(=O)CCO)c(C#N)c(C)c1/N=N/c1ccc(/N=N/c2ccc(S(=O)O)cc2)cc1S(=O)(=O)O.

What is the InChIKey of 2-[[5-cyano-6-[2-(2-hydroxyethylsulfinyl)ethylamino]-2-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfinophenyl)diazenyl]benzenesulfonic acid?

The InChIKey is DDLNONTVPZMLAR-VPHDGDOJSA-N. The full InChI is InChI=1S/C27H32N8O8S3/c1-18-22(17-28)26(30-11-14-44(37)15-12-36)31-27(29-10-3-13-43-2)25(18)35-34-23-9-6-20(16-24(23)46(40,41)42)33-32-19-4-7-21(8-5-19)45(38)39/h4-9,16,36H,3,10-15H2,1-2H3,(H,38,39)(H2,29,30,31)(H,40,41,42)/b33-32+,35-34+.

What are the key properties of 2-[[5-cyano-6-[2-(2-hydroxyethylsulfinyl)ethylamino]-2-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfinophenyl)diazenyl]benzenesulfonic acid?

2-[[5-cyano-6-[2-(2-hydroxyethylsulfinyl)ethylamino]-2-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfinophenyl)diazenyl]benzenesulfonic acid has a molecular weight of 692.80 g/mol, XLogP of 4.52, 17 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-cyano-6-[2-(2-hydroxyethylsulfinyl)ethylamino]-2-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfinophenyl)diazenyl]benzenesulfonic acid is sourced from PubChem (CID 143390706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).