About N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide
N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide (PubChem CID 87177165) has the molecular formula C24H21ClN4O4S2
and a molecular weight of 529.04 g/mol. Its IUPAC name is N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide.
Molecular Properties
| Compound Name | N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide |
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| PubChem CID | 87177165 |
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| Molecular Formula | C24H21ClN4O4S2 |
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| Molecular Weight | 529.04 g/mol |
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| Exact Mass | 528.07 |
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| IUPAC Name | N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide |
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| SMILES | COc1ccc(CC(=O)Nc2nc(C)c(-c3cnc(Cl)c(NS(=O)(=O)c4ccccc4)c3)s2)cc1 |
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| InChI | InChI=1S/C24H21ClN4O4S2/c1-15-22(34-24(27-15)28-21(30)12-16-8-10-18(33-2)11-9-16)17-13-20(23(25)26-14-17)29-35(31,32)19-6-4-3-5-7-19/h3-11,13-14,29H,12H2,1-2H3,(H,27,28,30) |
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| InChIKey | TVGLAQILSVZVQM-UHFFFAOYSA-N |
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| XLogP | 5.16 |
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| TPSA | 110.28 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 529.04 |
| LogP ≤ 5 | 5.16 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide (CID 87177165) is N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)Nc2nc(C)c(-c3cnc(Cl)c(NS(=O)(=O)c4ccccc4)c3)s2)cc1.
What is the InChIKey of N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is TVGLAQILSVZVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O4S2/c1-15-22(34-24(27-15)28-21(30)12-16-8-10-18(33-2)11-9-16)17-13-20(23(25)26-14-17)29-35(31,32)19-6-4-3-5-7-19/h3-11,13-14,29H,12H2,1-2H3,(H,27,28,30).
What are the key properties of N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide?
N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 529.04 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 87177165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).