About N-[[(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
N-[[(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 71653336) has the molecular formula C21H22F4N4O4S
and a molecular weight of 502.49 g/mol. Its IUPAC name is N-[[(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide.
Molecular Properties
| Compound Name | N-[[(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide |
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| PubChem CID | 71653336 |
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| Molecular Formula | C21H22F4N4O4S |
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| Molecular Weight | 502.49 g/mol |
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| Exact Mass | 502.13 |
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| IUPAC Name | N-[[(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide |
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| SMILES | O=C1O[C@@H](CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CN1c1ccc(N2CCNCC2)c(F)c1 |
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| InChI | InChI=1S/C21H22F4N4O4S/c22-18-11-15(3-6-19(18)28-9-7-26-8-10-28)29-13-16(33-20(29)30)12-27-34(31,32)17-4-1-14(2-5-17)21(23,24)25/h1-6,11,16,26-27H,7-10,12-13H2/t16-/m0/s1 |
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| InChIKey | LHFSWGNIRVUSJL-INIZCTEOSA-N |
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| XLogP | 2.56 |
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| TPSA | 90.98 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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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 | 502.49 |
| LogP ≤ 5 | 2.56 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[[(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide (CID 71653336) is N-[[(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[[(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[[(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide is O=C1O[C@@H](CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CN1c1ccc(N2CCNCC2)c(F)c1.
What is the InChIKey of N-[[(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is LHFSWGNIRVUSJL-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22F4N4O4S/c22-18-11-15(3-6-19(18)28-9-7-26-8-10-28)29-13-16(33-20(29)30)12-27-34(31,32)17-4-1-14(2-5-17)21(23,24)25/h1-6,11,16,26-27H,7-10,12-13H2/t16-/m0/s1.
What are the key properties of N-[[(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[[(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 502.49 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 71653336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).