About 4-[3-[1-[5-(3,4-Dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide
4-[3-[1-[5-(3,4-Dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide (PubChem CID 58209652) has the molecular formula C21H20Cl2N4O3S2
and a molecular weight of 511.40 g/mol. Its IUPAC name is 4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide.
Molecular Properties
| Compound Name | 4-[3-[1-[5-(3,4-Dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide |
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| PubChem CID | 58209652 |
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| Molecular Formula | C21H20Cl2N4O3S2 |
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| Molecular Weight | 511.40 g/mol |
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| Exact Mass | 510.04 |
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| IUPAC Name | 4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide |
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| SMILES | CC(=NCC(=S)CC1=CC=C(C=C1)S(=O)(=O)N)C2=NN(C(=C2O)C3=CC(=C(C=C3)Cl)Cl)C |
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| InChI | InChI=1S/C21H20Cl2N4O3S2/c1-12(25-11-15(31)9-13-3-6-16(7-4-13)32(24,29)30)19-21(28)20(27(2)26-19)14-5-8-17(22)18(23)10-14/h3-8,10,28H,9,11H2,1-2H3,(H2,24,29,30) |
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| InChIKey | OAYKCDZCMNLEQX-UHFFFAOYSA-N |
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| XLogP | 3.60 |
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| TPSA | 151.00 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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| Complexity | 799 |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 511.40 |
| LogP ≤ 5 | 3.60 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[3-[1-[5-(3,4-Dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide?
The IUPAC name of 4-[3-[1-[5-(3,4-Dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide (CID 58209652) is 4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[1-[5-(3,4-Dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide?
The canonical SMILES for 4-[3-[1-[5-(3,4-Dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide is CC(=NCC(=S)CC1=CC=C(C=C1)S(=O)(=O)N)C2=NN(C(=C2O)C3=CC(=C(C=C3)Cl)Cl)C.
What is the InChIKey of 4-[3-[1-[5-(3,4-Dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide?
The InChIKey is OAYKCDZCMNLEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O3S2/c1-12(25-11-15(31)9-13-3-6-16(7-4-13)32(24,29)30)19-21(28)20(27(2)26-19)14-5-8-17(22)18(23)10-14/h3-8,10,28H,9,11H2,1-2H3,(H2,24,29,30).
What are the key properties of 4-[3-[1-[5-(3,4-Dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide?
4-[3-[1-[5-(3,4-Dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide has a molecular weight of 511.40 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[5-(3,4-Dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide is sourced from PubChem (CID 58209652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).