About (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-fluorophenyl)sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide
(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-fluorophenyl)sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide (PubChem CID 44533735) has the molecular formula C26H32Cl2FN3O3S
and a molecular weight of 556.53 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-fluorophenyl)sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide.
Molecular Properties
| Compound Name | (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-fluorophenyl)sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide |
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| PubChem CID | 44533735 |
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| Molecular Formula | C26H32Cl2FN3O3S |
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| Molecular Weight | 556.53 g/mol |
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| Exact Mass | 555.15 |
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| IUPAC Name | (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-fluorophenyl)sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide |
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| SMILES | O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCCC(CNS(=O)(=O)c2ccc(F)cc2)C1 |
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| InChI | InChI=1S/C26H32Cl2FN3O3S/c27-24-12-6-20(17-25(24)28)7-13-26(33)30-14-2-1-3-15-32-16-4-5-21(19-32)18-31-36(34,35)23-10-8-22(29)9-11-23/h6-13,17,21,31H,1-5,14-16,18-19H2,(H,30,33)/b13-7+ |
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| InChIKey | BMGSGSGMLBHZCA-NTUHNPAUSA-N |
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| XLogP | 5.12 |
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| TPSA | 78.51 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 556.53 |
| LogP ≤ 5 | 5.12 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-fluorophenyl)sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-fluorophenyl)sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide (CID 44533735) is (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-fluorophenyl)sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-fluorophenyl)sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-fluorophenyl)sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCCC(CNS(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-fluorophenyl)sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide?
The InChIKey is BMGSGSGMLBHZCA-NTUHNPAUSA-N. The full InChI is InChI=1S/C26H32Cl2FN3O3S/c27-24-12-6-20(17-25(24)28)7-13-26(33)30-14-2-1-3-15-32-16-4-5-21(19-32)18-31-36(34,35)23-10-8-22(29)9-11-23/h6-13,17,21,31H,1-5,14-16,18-19H2,(H,30,33)/b13-7+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-fluorophenyl)sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-fluorophenyl)sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide has a molecular weight of 556.53 g/mol, XLogP of 5.12, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-fluorophenyl)sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44533735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).