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 |
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| PubChem CID | 140899746 |
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| Molecular Formula | C35H47N5O4S |
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| Molecular Weight | 633.86 g/mol |
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| Exact Mass | 633.33 |
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| IUPAC Name | 2-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1-phenyl-3-pyridinyl)diazenyl]-N,N-bis(2-ethylhexyl)benzenesulfonamide |
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| SMILES | CCCCC(CC)CN(CC(CC)CCCC)S(=O)(=O)c1ccccc1/N=N/c1c(C)c(C#N)c(O)n(-c2ccccc2)c1=O |
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| 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+ |
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| InChIKey | URKRGLGBSPCAES-HEFFKOSUSA-N |
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| XLogP | 8.56 |
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| TPSA | 128.12 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| 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'} |
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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).