About 3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-[(3S)-piperidin-3-yl]prop-2-ene-1-sulfonamide;tert-butyl formate
3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-[(3S)-piperidin-3-yl]prop-2-ene-1-sulfonamide;tert-butyl formate (PubChem CID 174546365) has the molecular formula C26H33F3N2O6S2
and a molecular weight of 590.69 g/mol. Its IUPAC name is 3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-[(3S)-piperidin-3-yl]prop-2-ene-1-sulfonamide;tert-butyl formate.
Molecular Properties
| Compound Name | 3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-[(3S)-piperidin-3-yl]prop-2-ene-1-sulfonamide;tert-butyl formate |
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| PubChem CID | 174546365 |
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| Molecular Formula | C26H33F3N2O6S2 |
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| Molecular Weight | 590.69 g/mol |
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| Exact Mass | 590.17 |
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| IUPAC Name | 3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-[(3S)-piperidin-3-yl]prop-2-ene-1-sulfonamide;tert-butyl formate |
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| SMILES | CC(C)(C)OC=O.O=S(=O)(CC=Cc1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F)N[C@H]1CCCNC1 |
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| InChI | InChI=1S/C21H23F3N2O4S2.C5H10O2/c22-21(23,24)20-11-10-19(32(29,30)18-8-2-1-3-9-18)14-16(20)6-5-13-31(27,28)26-17-7-4-12-25-15-17;1-5(2,3)7-4-6/h1-3,5-6,8-11,14,17,25-26H,4,7,12-13,15H2;4H,1-3H3/t17-;/m0./s1 |
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| InChIKey | VQEYRARJIQRDLA-LMOVPXPDSA-N |
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| XLogP | 4.18 |
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| TPSA | 118.64 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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 590.69 |
| LogP ≤ 5 | 4.18 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-[(3S)-piperidin-3-yl]prop-2-ene-1-sulfonamide;tert-butyl formate?
The IUPAC name of 3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-[(3S)-piperidin-3-yl]prop-2-ene-1-sulfonamide;tert-butyl formate (CID 174546365) is 3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-[(3S)-piperidin-3-yl]prop-2-ene-1-sulfonamide;tert-butyl formate.
What is the SMILES notation for 3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-[(3S)-piperidin-3-yl]prop-2-ene-1-sulfonamide;tert-butyl formate?
The canonical SMILES for 3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-[(3S)-piperidin-3-yl]prop-2-ene-1-sulfonamide;tert-butyl formate is CC(C)(C)OC=O.O=S(=O)(CC=Cc1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F)N[C@H]1CCCNC1.
What is the InChIKey of 3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-[(3S)-piperidin-3-yl]prop-2-ene-1-sulfonamide;tert-butyl formate?
The InChIKey is VQEYRARJIQRDLA-LMOVPXPDSA-N. The full InChI is InChI=1S/C21H23F3N2O4S2.C5H10O2/c22-21(23,24)20-11-10-19(32(29,30)18-8-2-1-3-9-18)14-16(20)6-5-13-31(27,28)26-17-7-4-12-25-15-17;1-5(2,3)7-4-6/h1-3,5-6,8-11,14,17,25-26H,4,7,12-13,15H2;4H,1-3H3/t17-;/m0./s1.
What are the key properties of 3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-[(3S)-piperidin-3-yl]prop-2-ene-1-sulfonamide;tert-butyl formate?
3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-[(3S)-piperidin-3-yl]prop-2-ene-1-sulfonamide;tert-butyl formate has a molecular weight of 590.69 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-[(3S)-piperidin-3-yl]prop-2-ene-1-sulfonamide;tert-butyl formate is sourced from PubChem (CID 174546365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).