About N-[2-[[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
N-[2-[[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide (PubChem CID 121445752) has the molecular formula C24H20ClN5O4S2
and a molecular weight of 542.04 g/mol. Its IUPAC name is N-[2-[[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide.
Molecular Properties
| Compound Name | N-[2-[[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide |
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| PubChem CID | 121445752 |
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| Molecular Formula | C24H20ClN5O4S2 |
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| Molecular Weight | 542.04 g/mol |
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| Exact Mass | 541.06 |
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| IUPAC Name | N-[2-[[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide |
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| SMILES | Cc1nc(NC(=O)CNC(=O)c2ccccc2)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1 |
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| InChI | InChI=1S/C24H20ClN5O4S2/c1-15-21(35-24(28-15)29-20(31)14-27-23(32)16-8-4-2-5-9-16)17-12-19(22(25)26-13-17)30-36(33,34)18-10-6-3-7-11-18/h2-13,30H,14H2,1H3,(H,27,32)(H,28,29,31) |
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| InChIKey | IPGFLDOVROFFSJ-UHFFFAOYSA-N |
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| XLogP | 4.34 |
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| TPSA | 130.15 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 542.04 |
| LogP ≤ 5 | 4.34 |
| H-Bond Donors ≤ 5 | 3 |
| 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-[2-[[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide?
The IUPAC name of N-[2-[[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide (CID 121445752) is N-[2-[[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for N-[2-[[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for N-[2-[[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide is Cc1nc(NC(=O)CNC(=O)c2ccccc2)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of N-[2-[[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide?
The InChIKey is IPGFLDOVROFFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O4S2/c1-15-21(35-24(28-15)29-20(31)14-27-23(32)16-8-4-2-5-9-16)17-12-19(22(25)26-13-17)30-36(33,34)18-10-6-3-7-11-18/h2-13,30H,14H2,1H3,(H,27,32)(H,28,29,31).
What are the key properties of N-[2-[[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide?
N-[2-[[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide has a molecular weight of 542.04 g/mol, XLogP of 4.34, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 121445752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).