About N-[5-[4-[2-[(4-bromophenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
N-[5-[4-[2-[(4-bromophenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide (PubChem CID 44533725) has the molecular formula C27H34BrCl2N3O3S
and a molecular weight of 631.46 g/mol. Its IUPAC name is N-[5-[4-[2-[(4-bromophenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide.
Molecular Properties
| Compound Name | N-[5-[4-[2-[(4-bromophenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide |
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| PubChem CID | 44533725 |
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| Molecular Formula | C27H34BrCl2N3O3S |
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| Molecular Weight | 631.46 g/mol |
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| Exact Mass | 629.09 |
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| IUPAC Name | N-[5-[4-[2-[(4-bromophenyl)sulfonylamino]ethyl]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(CCNS(=O)(=O)c2ccc(Br)cc2)CC1 |
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| InChI | InChI=1S/C27H34BrCl2N3O3S/c28-23-6-8-24(9-7-23)37(35,36)32-16-12-21-13-18-33(19-14-21)17-3-1-2-15-31-27(34)11-5-22-4-10-25(29)26(30)20-22/h4-11,20-21,32H,1-3,12-19H2,(H,31,34) |
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| InChIKey | HKWQUHYSLBTHAM-UHFFFAOYSA-N |
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| XLogP | 6.14 |
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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 | 13 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 631.46 |
| LogP ≤ 5 | 6.14 |
| 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-[2-[(4-bromophenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of N-[5-[4-[2-[(4-bromophenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide (CID 44533725) is N-[5-[4-[2-[(4-bromophenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for N-[5-[4-[2-[(4-bromophenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for N-[5-[4-[2-[(4-bromophenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide is O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(CCNS(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of N-[5-[4-[2-[(4-bromophenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The InChIKey is HKWQUHYSLBTHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34BrCl2N3O3S/c28-23-6-8-24(9-7-23)37(35,36)32-16-12-21-13-18-33(19-14-21)17-3-1-2-15-31-27(34)11-5-22-4-10-25(29)26(30)20-22/h4-11,20-21,32H,1-3,12-19H2,(H,31,34).
What are the key properties of N-[5-[4-[2-[(4-bromophenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
N-[5-[4-[2-[(4-bromophenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide has a molecular weight of 631.46 g/mol, XLogP of 6.14, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[2-[(4-bromophenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 44533725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).