About N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-2-phenyltriazole-4-carboxamide
N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-2-phenyltriazole-4-carboxamide (PubChem CID 87176825) has the molecular formula C25H20ClN7O3S2
and a molecular weight of 566.07 g/mol. Its IUPAC name is N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-2-phenyltriazole-4-carboxamide.
Molecular Properties
| Compound Name | N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-2-phenyltriazole-4-carboxamide |
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| PubChem CID | 87176825 |
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| Molecular Formula | C25H20ClN7O3S2 |
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| Molecular Weight | 566.07 g/mol |
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| Exact Mass | 565.08 |
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| IUPAC Name | N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-2-phenyltriazole-4-carboxamide |
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| SMILES | Cc1nn(-c2ccccc2)nc1C(=O)Nc1nc(C)c(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)s1 |
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| InChI | InChI=1S/C25H20ClN7O3S2/c1-15-21(31-33(30-15)18-9-5-3-6-10-18)24(34)29-25-28-16(2)22(37-25)17-13-20(23(26)27-14-17)32-38(35,36)19-11-7-4-8-12-19/h3-14,32H,1-2H3,(H,28,29,34) |
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| InChIKey | OFQAETRGVHCYHG-UHFFFAOYSA-N |
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| XLogP | 5.11 |
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| TPSA | 131.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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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 | 566.07 |
| LogP ≤ 5 | 5.11 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-2-phenyltriazole-4-carboxamide?
The IUPAC name of N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-2-phenyltriazole-4-carboxamide (CID 87176825) is N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-2-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-2-phenyltriazole-4-carboxamide?
The canonical SMILES for N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-2-phenyltriazole-4-carboxamide is Cc1nn(-c2ccccc2)nc1C(=O)Nc1nc(C)c(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)s1.
What is the InChIKey of N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-2-phenyltriazole-4-carboxamide?
The InChIKey is OFQAETRGVHCYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN7O3S2/c1-15-21(31-33(30-15)18-9-5-3-6-10-18)24(34)29-25-28-16(2)22(37-25)17-13-20(23(26)27-14-17)32-38(35,36)19-11-7-4-8-12-19/h3-14,32H,1-2H3,(H,28,29,34).
What are the key properties of N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-2-phenyltriazole-4-carboxamide?
N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-2-phenyltriazole-4-carboxamide has a molecular weight of 566.07 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-2-phenyltriazole-4-carboxamide is sourced from PubChem (CID 87176825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).