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

C35H47N5O4S — CID 140899746

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

2-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1-phenyl-3-pyridinyl)diazenyl]-N,N-bis(2-ethylhexyl)benzenesulfonamide (PubChem CID 140899746) has the molecular formula C35H47N5O4S and a molecular weight of 633.86 g/mol. Its IUPAC name is 2-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1-phenyl-3-pyridinyl)diazenyl]-N,N-bis(2-ethylhexyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1-phenyl-3-pyridinyl)diazenyl]-N,N-bis(2-ethylhexyl)benzenesulfonamide
• PubChem CID: 140899746
• Molecular Formula: C35H47N5O4S
• Molecular Weight: 633.86 g/mol
• Exact Mass: 633.33
• IUPAC Name: 2-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1-phenyl-3-pyridinyl)diazenyl]-N,N-bis(2-ethylhexyl)benzenesulfonamide
• SMILES: CCCCC(CC)CN(CC(CC)CCCC)S(=O)(=O)c1ccccc1/N=N/c1c(C)c(C#N)c(O)n(-c2ccccc2)c1=O
• InChI: InChI=1S/C35H47N5O4S/c1-6-10-17-27(8-3)24-39(25-28(9-4)18-11-7-2)45(43,44)32-22-16-15-21-31(32)37-38-33-26(5)30(23-36)34(41)40(35(33)42)29-19-13-12-14-20-29/h12-16,19-22,27-28,41H,6-11,17-18,24-25H2,1-5H3/b38-37+
• InChIKey: URKRGLGBSPCAES-HEFFKOSUSA-N
• XLogP: 8.56
• TPSA: 128.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.86
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	1
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 2-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1-phenyl-3-pyridinyl)diazenyl]-N,N-bis(2-ethylhexyl)benzenesulfonamide?

The IUPAC name of 2-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1-phenyl-3-pyridinyl)diazenyl]-N,N-bis(2-ethylhexyl)benzenesulfonamide (CID 140899746) is 2-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1-phenyl-3-pyridinyl)diazenyl]-N,N-bis(2-ethylhexyl)benzenesulfonamide.

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

The canonical SMILES for 2-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1-phenyl-3-pyridinyl)diazenyl]-N,N-bis(2-ethylhexyl)benzenesulfonamide is CCCCC(CC)CN(CC(CC)CCCC)S(=O)(=O)c1ccccc1/N=N/c1c(C)c(C#N)c(O)n(-c2ccccc2)c1=O.

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

The InChIKey is URKRGLGBSPCAES-HEFFKOSUSA-N. The full InChI is InChI=1S/C35H47N5O4S/c1-6-10-17-27(8-3)24-39(25-28(9-4)18-11-7-2)45(43,44)32-22-16-15-21-31(32)37-38-33-26(5)30(23-36)34(41)40(35(33)42)29-19-13-12-14-20-29/h12-16,19-22,27-28,41H,6-11,17-18,24-25H2,1-5H3/b38-37+.

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

2-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1-phenyl-3-pyridinyl)diazenyl]-N,N-bis(2-ethylhexyl)benzenesulfonamide has a molecular weight of 633.86 g/mol, XLogP of 8.56, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1-phenyl-3-pyridinyl)diazenyl]-N,N-bis(2-ethylhexyl)benzenesulfonamide is sourced from PubChem (CID 140899746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).