About N-[[3-[[[4-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]phenyl]sulfonylamino]methyl]cyclohexyl]methyl]-4-[2-(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)hydrazinyl]benzenesulfonamide
N-[[3-[[[4-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]phenyl]sulfonylamino]methyl]cyclohexyl]methyl]-4-[2-(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)hydrazinyl]benzenesulfonamide (PubChem CID 163884465) has the molecular formula C42H52N10O8S2
and a molecular weight of 889.07 g/mol. Its IUPAC name is N-[[3-[[[4-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]phenyl]sulfonylamino]methyl]cyclohexyl]methyl]-4-[2-(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)hydrazinyl]benzenesulfonamide.
Molecular Properties
| Compound Name | N-[[3-[[[4-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]phenyl]sulfonylamino]methyl]cyclohexyl]methyl]-4-[2-(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)hydrazinyl]benzenesulfonamide |
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| PubChem CID | 163884465 |
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| Molecular Formula | C42H52N10O8S2 |
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| Molecular Weight | 889.07 g/mol |
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| Exact Mass | 888.34 |
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| IUPAC Name | N-[[3-[[[4-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]phenyl]sulfonylamino]methyl]cyclohexyl]methyl]-4-[2-(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)hydrazinyl]benzenesulfonamide |
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| SMILES | CCCCn1c(O)c(C#N)c(C)c(/N=N/c2ccc(S(=O)(=O)NCC3CCCC(CNS(=O)(=O)c4ccc(NNc5c(C)c(C#N)c(O)n(CCCC)c5=O)cc4)C3)cc2)c1=O |
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| InChI | InChI=1S/C42H52N10O8S2/c1-5-7-20-51-39(53)35(23-43)27(3)37(41(51)55)49-47-31-12-16-33(17-13-31)61(57,58)45-25-29-10-9-11-30(22-29)26-46-62(59,60)34-18-14-32(15-19-34)48-50-38-28(4)36(24-44)40(54)52(42(38)56)21-8-6-2/h12-19,29-30,45-47,49,53-54H,5-11,20-22,25-26H2,1-4H3/b50-48+ |
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| InChIKey | LMKAKGZJJMTALV-ZFBWPEOOSA-N |
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| XLogP | 6.30 |
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| TPSA | 273.16 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 16 |
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| Rotatable Bonds | 19 |
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| Heavy Atoms | 62 |
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| Complexity | — |
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Lipinski Rule of Five
4 violations
| Rule | Value |
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| MW ≤ 500 | 889.07 |
| LogP ≤ 5 | 6.30 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Analyze N-[[3-[[[4-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]phenyl]sulfonylamino]methyl]cyclohexyl]methyl]-4-[2-(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)hydrazinyl]benzenesulfonamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[[3-[[[4-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]phenyl]sulfonylamino]methyl]cyclohexyl]methyl]-4-[2-(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)hydrazinyl]benzenesulfonamide?
The IUPAC name of N-[[3-[[[4-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]phenyl]sulfonylamino]methyl]cyclohexyl]methyl]-4-[2-(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)hydrazinyl]benzenesulfonamide (CID 163884465) is N-[[3-[[[4-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]phenyl]sulfonylamino]methyl]cyclohexyl]methyl]-4-[2-(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)hydrazinyl]benzenesulfonamide.
What is the SMILES notation for N-[[3-[[[4-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]phenyl]sulfonylamino]methyl]cyclohexyl]methyl]-4-[2-(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)hydrazinyl]benzenesulfonamide?
The canonical SMILES for N-[[3-[[[4-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]phenyl]sulfonylamino]methyl]cyclohexyl]methyl]-4-[2-(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)hydrazinyl]benzenesulfonamide is CCCCn1c(O)c(C#N)c(C)c(/N=N/c2ccc(S(=O)(=O)NCC3CCCC(CNS(=O)(=O)c4ccc(NNc5c(C)c(C#N)c(O)n(CCCC)c5=O)cc4)C3)cc2)c1=O.
What is the InChIKey of N-[[3-[[[4-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]phenyl]sulfonylamino]methyl]cyclohexyl]methyl]-4-[2-(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)hydrazinyl]benzenesulfonamide?
The InChIKey is LMKAKGZJJMTALV-ZFBWPEOOSA-N. The full InChI is InChI=1S/C42H52N10O8S2/c1-5-7-20-51-39(53)35(23-43)27(3)37(41(51)55)49-47-31-12-16-33(17-13-31)61(57,58)45-25-29-10-9-11-30(22-29)26-46-62(59,60)34-18-14-32(15-19-34)48-50-38-28(4)36(24-44)40(54)52(42(38)56)21-8-6-2/h12-19,29-30,45-47,49,53-54H,5-11,20-22,25-26H2,1-4H3/b50-48+.
What are the key properties of N-[[3-[[[4-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]phenyl]sulfonylamino]methyl]cyclohexyl]methyl]-4-[2-(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)hydrazinyl]benzenesulfonamide?
N-[[3-[[[4-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]phenyl]sulfonylamino]methyl]cyclohexyl]methyl]-4-[2-(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)hydrazinyl]benzenesulfonamide has a molecular weight of 889.07 g/mol, XLogP of 6.30, 19 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[[4-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]phenyl]sulfonylamino]methyl]cyclohexyl]methyl]-4-[2-(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)hydrazinyl]benzenesulfonamide is sourced from PubChem (CID 163884465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).