About N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 58509007) has the molecular formula C20H24F3N5O5S
and a molecular weight of 503.50 g/mol. Its IUPAC name is N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide.
Molecular Properties
| Compound Name | N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide |
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| PubChem CID | 58509007 |
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| Molecular Formula | C20H24F3N5O5S |
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| Molecular Weight | 503.50 g/mol |
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| Exact Mass | 503.15 |
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| IUPAC Name | N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide |
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| SMILES | CC1CCN(C(=O)C(CCn2ccnc2[N+](=O)[O-])NS(=O)(=O)c2ccccc2C(F)(F)F)CC1 |
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| InChI | InChI=1S/C20H24F3N5O5S/c1-14-6-10-26(11-7-14)18(29)16(8-12-27-13-9-24-19(27)28(30)31)25-34(32,33)17-5-3-2-4-15(17)20(21,22)23/h2-5,9,13-14,16,25H,6-8,10-12H2,1H3 |
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| InChIKey | BRWPZSQXFBCQSS-UHFFFAOYSA-N |
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| XLogP | 2.81 |
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| TPSA | 127.44 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 503.50 |
| LogP ≤ 5 | 2.81 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 58509007) is N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide is CC1CCN(C(=O)C(CCn2ccnc2[N+](=O)[O-])NS(=O)(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is BRWPZSQXFBCQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O5S/c1-14-6-10-26(11-7-14)18(29)16(8-12-27-13-9-24-19(27)28(30)31)25-34(32,33)17-5-3-2-4-15(17)20(21,22)23/h2-5,9,13-14,16,25H,6-8,10-12H2,1H3.
What are the key properties of N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 503.50 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58509007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).