About 3-(3,4-dichlorophenyl)-N-[5-[4-[3-[(4-fluorophenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide
3-(3,4-dichlorophenyl)-N-[5-[4-[3-[(4-fluorophenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide (PubChem CID 44533728) has the molecular formula C28H36Cl2FN3O3S
and a molecular weight of 584.59 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-N-[5-[4-[3-[(4-fluorophenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide.
Molecular Properties
| Compound Name | 3-(3,4-dichlorophenyl)-N-[5-[4-[3-[(4-fluorophenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide |
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| PubChem CID | 44533728 |
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| Molecular Formula | C28H36Cl2FN3O3S |
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| Molecular Weight | 584.59 g/mol |
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| Exact Mass | 583.18 |
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| IUPAC Name | 3-(3,4-dichlorophenyl)-N-[5-[4-[3-[(4-fluorophenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide |
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| SMILES | O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(CCCNS(=O)(=O)c2ccc(F)cc2)CC1 |
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| InChI | InChI=1S/C28H36Cl2FN3O3S/c29-26-12-6-23(21-27(26)30)7-13-28(35)32-16-2-1-3-18-34-19-14-22(15-20-34)5-4-17-33-38(36,37)25-10-8-24(31)9-11-25/h6-13,21-22,33H,1-5,14-20H2,(H,32,35) |
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| InChIKey | ZJYFGULMDNGEMN-UHFFFAOYSA-N |
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| XLogP | 5.90 |
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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 | 14 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 584.59 |
| LogP ≤ 5 | 5.90 |
| 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 3-(3,4-dichlorophenyl)-N-[5-[4-[3-[(4-fluorophenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide?
The IUPAC name of 3-(3,4-dichlorophenyl)-N-[5-[4-[3-[(4-fluorophenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide (CID 44533728) is 3-(3,4-dichlorophenyl)-N-[5-[4-[3-[(4-fluorophenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-N-[5-[4-[3-[(4-fluorophenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)-N-[5-[4-[3-[(4-fluorophenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide is O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(CCCNS(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-N-[5-[4-[3-[(4-fluorophenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide?
The InChIKey is ZJYFGULMDNGEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Cl2FN3O3S/c29-26-12-6-23(21-27(26)30)7-13-28(35)32-16-2-1-3-18-34-19-14-22(15-20-34)5-4-17-33-38(36,37)25-10-8-24(31)9-11-25/h6-13,21-22,33H,1-5,14-20H2,(H,32,35).
What are the key properties of 3-(3,4-dichlorophenyl)-N-[5-[4-[3-[(4-fluorophenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide?
3-(3,4-dichlorophenyl)-N-[5-[4-[3-[(4-fluorophenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide has a molecular weight of 584.59 g/mol, XLogP of 5.90, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-N-[5-[4-[3-[(4-fluorophenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44533728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).