About N-[5-[4-[3-[(4-bromophenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
N-[5-[4-[3-[(4-bromophenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide (PubChem CID 44533729) has the molecular formula C28H36BrCl2N3O3S
and a molecular weight of 645.49 g/mol. Its IUPAC name is N-[5-[4-[3-[(4-bromophenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide.
Molecular Properties
| Compound Name | N-[5-[4-[3-[(4-bromophenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide |
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| PubChem CID | 44533729 |
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| Molecular Formula | C28H36BrCl2N3O3S |
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| Molecular Weight | 645.49 g/mol |
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| Exact Mass | 643.10 |
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| IUPAC Name | N-[5-[4-[3-[(4-bromophenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide |
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| SMILES | O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(CCCNS(=O)(=O)c2ccc(Br)cc2)CC1 |
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| InChI | InChI=1S/C28H36BrCl2N3O3S/c29-24-8-10-25(11-9-24)38(36,37)33-17-4-5-22-14-19-34(20-15-22)18-3-1-2-16-32-28(35)13-7-23-6-12-26(30)27(31)21-23/h6-13,21-22,33H,1-5,14-20H2,(H,32,35) |
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| InChIKey | ZPVYKGUSRWBHRU-UHFFFAOYSA-N |
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| XLogP | 6.53 |
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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 | 645.49 |
| LogP ≤ 5 | 6.53 |
| 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 N-[5-[4-[3-[(4-bromophenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of N-[5-[4-[3-[(4-bromophenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide (CID 44533729) is N-[5-[4-[3-[(4-bromophenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for N-[5-[4-[3-[(4-bromophenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for N-[5-[4-[3-[(4-bromophenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide is O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(CCCNS(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of N-[5-[4-[3-[(4-bromophenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The InChIKey is ZPVYKGUSRWBHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36BrCl2N3O3S/c29-24-8-10-25(11-9-24)38(36,37)33-17-4-5-22-14-19-34(20-15-22)18-3-1-2-16-32-28(35)13-7-23-6-12-26(30)27(31)21-23/h6-13,21-22,33H,1-5,14-20H2,(H,32,35).
What are the key properties of N-[5-[4-[3-[(4-bromophenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
N-[5-[4-[3-[(4-bromophenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide has a molecular weight of 645.49 g/mol, XLogP of 6.53, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[3-[(4-bromophenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 44533729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).