About 3-(3,4-dichlorophenyl)-N-[5-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide
3-(3,4-dichlorophenyl)-N-[5-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide (PubChem CID 44533723) has the molecular formula C28H37Cl2N3O4S
and a molecular weight of 582.59 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-N-[5-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide.
Molecular Properties
| Compound Name | 3-(3,4-dichlorophenyl)-N-[5-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide |
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| PubChem CID | 44533723 |
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| Molecular Formula | C28H37Cl2N3O4S |
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| Molecular Weight | 582.59 g/mol |
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| Exact Mass | 581.19 |
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| IUPAC Name | 3-(3,4-dichlorophenyl)-N-[5-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide |
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| SMILES | COc1ccc(S(=O)(=O)NCCC2CCN(CCCCCNC(=O)C=Cc3ccc(Cl)c(Cl)c3)CC2)cc1 |
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| InChI | InChI=1S/C28H37Cl2N3O4S/c1-37-24-7-9-25(10-8-24)38(35,36)32-17-13-22-14-19-33(20-15-22)18-4-2-3-16-31-28(34)12-6-23-5-11-26(29)27(30)21-23/h5-12,21-22,32H,2-4,13-20H2,1H3,(H,31,34) |
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| InChIKey | SOGIGMRKCPHUPC-UHFFFAOYSA-N |
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| XLogP | 5.38 |
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| TPSA | 87.74 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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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 | 582.59 |
| LogP ≤ 5 | 5.38 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide?
The IUPAC name of 3-(3,4-dichlorophenyl)-N-[5-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide (CID 44533723) is 3-(3,4-dichlorophenyl)-N-[5-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-N-[5-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)-N-[5-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide is COc1ccc(S(=O)(=O)NCCC2CCN(CCCCCNC(=O)C=Cc3ccc(Cl)c(Cl)c3)CC2)cc1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-N-[5-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide?
The InChIKey is SOGIGMRKCPHUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37Cl2N3O4S/c1-37-24-7-9-25(10-8-24)38(35,36)32-17-13-22-14-19-33(20-15-22)18-4-2-3-16-31-28(34)12-6-23-5-11-26(29)27(30)21-23/h5-12,21-22,32H,2-4,13-20H2,1H3,(H,31,34).
What are the key properties of 3-(3,4-dichlorophenyl)-N-[5-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide?
3-(3,4-dichlorophenyl)-N-[5-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide has a molecular weight of 582.59 g/mol, XLogP of 5.38, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-N-[5-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44533723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).