4-[[5-cyano-1-[4-[3-[[4-(2-ethylhexylsulfamoyl)phenyl]diazenyl]-2-hydroxy-5-isocyano-4-methyl-6-oxo-1-pyridinyl]phenyl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]diazenyl]-N-(2-ethylhexyl)benzenesulfonamide

C48H56N10O8S2 — CID 140847120

About 4-[[5-cyano-1-[4-[3-[[4-(2-ethylhexylsulfamoyl)phenyl]diazenyl]-2-hydroxy-5-isocyano-4-methyl-6-oxo-1-pyridinyl]phenyl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]diazenyl]-N-(2-ethylhexyl)benzenesulfonamide

4-[[5-cyano-1-[4-[3-[[4-(2-ethylhexylsulfamoyl)phenyl]diazenyl]-2-hydroxy-5-isocyano-4-methyl-6-oxo-1-pyridinyl]phenyl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]diazenyl]-N-(2-ethylhexyl)benzenesulfonamide (PubChem CID 140847120) has the molecular formula C48H56N10O8S2 and a molecular weight of 965.17 g/mol. Its IUPAC name is 4-[[5-cyano-1-[4-[3-[[4-(2-ethylhexylsulfamoyl)phenyl]diazenyl]-2-hydroxy-5-isocyano-4-methyl-6-oxo-1-pyridinyl]phenyl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]diazenyl]-N-(2-ethylhexyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[5-cyano-1-[4-[3-[[4-(2-ethylhexylsulfamoyl)phenyl]diazenyl]-2-hydroxy-5-isocyano-4-methyl-6-oxo-1-pyridinyl]phenyl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]diazenyl]-N-(2-ethylhexyl)benzenesulfonamide
• PubChem CID: 140847120
• Molecular Formula: C48H56N10O8S2
• Molecular Weight: 965.17 g/mol
• Exact Mass: 964.37
• IUPAC Name: 4-[[5-cyano-1-[4-[3-[[4-(2-ethylhexylsulfamoyl)phenyl]diazenyl]-2-hydroxy-5-isocyano-4-methyl-6-oxo-1-pyridinyl]phenyl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]diazenyl]-N-(2-ethylhexyl)benzenesulfonamide
• SMILES: [C-]#[N+]c1c(C)c(/N=N/c2ccc(S(=O)(=O)NCC(CC)CCCC)cc2)c(O)n(-c2ccc(-n3c(O)c(/N=N/c4ccc(S(=O)(=O)NCC(CC)CCCC)cc4)c(C)c(C#N)c3=O)cc2)c1=O
• InChI: InChI=1S/C48H56N10O8S2/c1-8-12-14-33(10-3)29-51-67(63,64)39-24-16-35(17-25-39)53-55-43-31(5)41(28-49)45(59)57(47(43)61)37-20-22-38(23-21-37)58-46(60)42(50-7)32(6)44(48(58)62)56-54-36-18-26-40(27-19-36)68(65,66)52-30-34(11-4)15-13-9-2/h16-27,33-34,51-52,61-62H,8-15,29-30H2,1-6H3/b55-53+,56-54+
• InChIKey: MLIYFVKERLZYAU-DSZBTAPASA-N
• XLogP: 10.26
• TPSA: 254.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.17
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-cyano-1-[4-[3-[[4-(2-ethylhexylsulfamoyl)phenyl]diazenyl]-2-hydroxy-5-isocyano-4-methyl-6-oxo-1-pyridinyl]phenyl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]diazenyl]-N-(2-ethylhexyl)benzenesulfonamide?

The IUPAC name of 4-[[5-cyano-1-[4-[3-[[4-(2-ethylhexylsulfamoyl)phenyl]diazenyl]-2-hydroxy-5-isocyano-4-methyl-6-oxo-1-pyridinyl]phenyl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]diazenyl]-N-(2-ethylhexyl)benzenesulfonamide (CID 140847120) is 4-[[5-cyano-1-[4-[3-[[4-(2-ethylhexylsulfamoyl)phenyl]diazenyl]-2-hydroxy-5-isocyano-4-methyl-6-oxo-1-pyridinyl]phenyl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]diazenyl]-N-(2-ethylhexyl)benzenesulfonamide.

What is the SMILES notation for 4-[[5-cyano-1-[4-[3-[[4-(2-ethylhexylsulfamoyl)phenyl]diazenyl]-2-hydroxy-5-isocyano-4-methyl-6-oxo-1-pyridinyl]phenyl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]diazenyl]-N-(2-ethylhexyl)benzenesulfonamide?

The canonical SMILES for 4-[[5-cyano-1-[4-[3-[[4-(2-ethylhexylsulfamoyl)phenyl]diazenyl]-2-hydroxy-5-isocyano-4-methyl-6-oxo-1-pyridinyl]phenyl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]diazenyl]-N-(2-ethylhexyl)benzenesulfonamide is [C-]#[N+]c1c(C)c(/N=N/c2ccc(S(=O)(=O)NCC(CC)CCCC)cc2)c(O)n(-c2ccc(-n3c(O)c(/N=N/c4ccc(S(=O)(=O)NCC(CC)CCCC)cc4)c(C)c(C#N)c3=O)cc2)c1=O.

What is the InChIKey of 4-[[5-cyano-1-[4-[3-[[4-(2-ethylhexylsulfamoyl)phenyl]diazenyl]-2-hydroxy-5-isocyano-4-methyl-6-oxo-1-pyridinyl]phenyl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]diazenyl]-N-(2-ethylhexyl)benzenesulfonamide?

The InChIKey is MLIYFVKERLZYAU-DSZBTAPASA-N. The full InChI is InChI=1S/C48H56N10O8S2/c1-8-12-14-33(10-3)29-51-67(63,64)39-24-16-35(17-25-39)53-55-43-31(5)41(28-49)45(59)57(47(43)61)37-20-22-38(23-21-37)58-46(60)42(50-7)32(6)44(48(58)62)56-54-36-18-26-40(27-19-36)68(65,66)52-30-34(11-4)15-13-9-2/h16-27,33-34,51-52,61-62H,8-15,29-30H2,1-6H3/b55-53+,56-54+.

What are the key properties of 4-[[5-cyano-1-[4-[3-[[4-(2-ethylhexylsulfamoyl)phenyl]diazenyl]-2-hydroxy-5-isocyano-4-methyl-6-oxo-1-pyridinyl]phenyl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]diazenyl]-N-(2-ethylhexyl)benzenesulfonamide?

4-[[5-cyano-1-[4-[3-[[4-(2-ethylhexylsulfamoyl)phenyl]diazenyl]-2-hydroxy-5-isocyano-4-methyl-6-oxo-1-pyridinyl]phenyl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]diazenyl]-N-(2-ethylhexyl)benzenesulfonamide has a molecular weight of 965.17 g/mol, XLogP of 10.26, 22 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-cyano-1-[4-[3-[[4-(2-ethylhexylsulfamoyl)phenyl]diazenyl]-2-hydroxy-5-isocyano-4-methyl-6-oxo-1-pyridinyl]phenyl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]diazenyl]-N-(2-ethylhexyl)benzenesulfonamide is sourced from PubChem (CID 140847120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).