About 4-methyl-N-[4-[[(4R)-5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-yl]diazenyl]phenyl]benzenesulfonamide
4-methyl-N-[4-[[(4R)-5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-yl]diazenyl]phenyl]benzenesulfonamide (PubChem CID 136689124) has the molecular formula C28H24N6O3S
and a molecular weight of 524.61 g/mol. Its IUPAC name is 4-methyl-N-[4-[[(4R)-5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-yl]diazenyl]phenyl]benzenesulfonamide.
Molecular Properties
| Compound Name | 4-methyl-N-[4-[[(4R)-5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-yl]diazenyl]phenyl]benzenesulfonamide |
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| PubChem CID | 136689124 |
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| Molecular Formula | C28H24N6O3S |
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| Molecular Weight | 524.61 g/mol |
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| Exact Mass | 524.16 |
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| IUPAC Name | 4-methyl-N-[4-[[(4R)-5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-yl]diazenyl]phenyl]benzenesulfonamide |
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| SMILES | Cc1ccc(S(=O)(=O)Nc2ccc(/N=N/[C@H]3C(=O)N(c4ccccc4)N/C3=N\c3ccccc3)cc2)cc1 |
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| InChI | InChI=1S/C28H24N6O3S/c1-20-12-18-25(19-13-20)38(36,37)33-23-16-14-22(15-17-23)30-31-26-27(29-21-8-4-2-5-9-21)32-34(28(26)35)24-10-6-3-7-11-24/h2-19,26,33H,1H3,(H,29,32)/b31-30+/t26-/m1/s1 |
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| InChIKey | HLYZXQCGMHGDTA-YQIGTUNFSA-N |
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| XLogP | 5.53 |
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| TPSA | 115.59 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 524.61 |
| LogP ≤ 5 | 5.53 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-methyl-N-[4-[[(4R)-5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-yl]diazenyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[4-[[(4R)-5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-yl]diazenyl]phenyl]benzenesulfonamide (CID 136689124) is 4-methyl-N-[4-[[(4R)-5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-yl]diazenyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[4-[[(4R)-5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-yl]diazenyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[4-[[(4R)-5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-yl]diazenyl]phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(/N=N/[C@H]3C(=O)N(c4ccccc4)N/C3=N\c3ccccc3)cc2)cc1.
What is the InChIKey of 4-methyl-N-[4-[[(4R)-5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-yl]diazenyl]phenyl]benzenesulfonamide?
The InChIKey is HLYZXQCGMHGDTA-YQIGTUNFSA-N. The full InChI is InChI=1S/C28H24N6O3S/c1-20-12-18-25(19-13-20)38(36,37)33-23-16-14-22(15-17-23)30-31-26-27(29-21-8-4-2-5-9-21)32-34(28(26)35)24-10-6-3-7-11-24/h2-19,26,33H,1H3,(H,29,32)/b31-30+/t26-/m1/s1.
What are the key properties of 4-methyl-N-[4-[[(4R)-5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-yl]diazenyl]phenyl]benzenesulfonamide?
4-methyl-N-[4-[[(4R)-5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-yl]diazenyl]phenyl]benzenesulfonamide has a molecular weight of 524.61 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[[(4R)-5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-yl]diazenyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 136689124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).