About N-[4-[2-(dimethylamino)ethoxy]piperidin-1-yl]sulfonyl-2,3-difluoro-4-[1-[5-(2-methoxyethoxy)-2-pyridinyl]propoxy]benzamide
N-[4-[2-(dimethylamino)ethoxy]piperidin-1-yl]sulfonyl-2,3-difluoro-4-[1-[5-(2-methoxyethoxy)-2-pyridinyl]propoxy]benzamide (PubChem CID 176879081) has the molecular formula C27H38F2N4O7S
and a molecular weight of 600.69 g/mol. Its IUPAC name is N-[4-[2-(dimethylamino)ethoxy]piperidin-1-yl]sulfonyl-2,3-difluoro-4-[1-[5-(2-methoxyethoxy)-2-pyridinyl]propoxy]benzamide.
Molecular Properties
| Compound Name | N-[4-[2-(dimethylamino)ethoxy]piperidin-1-yl]sulfonyl-2,3-difluoro-4-[1-[5-(2-methoxyethoxy)-2-pyridinyl]propoxy]benzamide |
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| PubChem CID | 176879081 |
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| Molecular Formula | C27H38F2N4O7S |
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| Molecular Weight | 600.69 g/mol |
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| Exact Mass | 600.24 |
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| IUPAC Name | N-[4-[2-(dimethylamino)ethoxy]piperidin-1-yl]sulfonyl-2,3-difluoro-4-[1-[5-(2-methoxyethoxy)-2-pyridinyl]propoxy]benzamide |
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| SMILES | CCC(Oc1ccc(C(=O)NS(=O)(=O)N2CCC(OCCN(C)C)CC2)c(F)c1F)c1ccc(OCCOC)cn1 |
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| InChI | InChI=1S/C27H38F2N4O7S/c1-5-23(22-8-6-20(18-30-22)39-17-16-37-4)40-24-9-7-21(25(28)26(24)29)27(34)31-41(35,36)33-12-10-19(11-13-33)38-15-14-32(2)3/h6-9,18-19,23H,5,10-17H2,1-4H3,(H,31,34) |
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| InChIKey | MRRSKLFRNBLFKZ-UHFFFAOYSA-N |
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| XLogP | 2.93 |
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| TPSA | 119.53 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 600.69 |
| LogP ≤ 5 | 2.93 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[2-(dimethylamino)ethoxy]piperidin-1-yl]sulfonyl-2,3-difluoro-4-[1-[5-(2-methoxyethoxy)-2-pyridinyl]propoxy]benzamide?
The IUPAC name of N-[4-[2-(dimethylamino)ethoxy]piperidin-1-yl]sulfonyl-2,3-difluoro-4-[1-[5-(2-methoxyethoxy)-2-pyridinyl]propoxy]benzamide (CID 176879081) is N-[4-[2-(dimethylamino)ethoxy]piperidin-1-yl]sulfonyl-2,3-difluoro-4-[1-[5-(2-methoxyethoxy)-2-pyridinyl]propoxy]benzamide.
What is the SMILES notation for N-[4-[2-(dimethylamino)ethoxy]piperidin-1-yl]sulfonyl-2,3-difluoro-4-[1-[5-(2-methoxyethoxy)-2-pyridinyl]propoxy]benzamide?
The canonical SMILES for N-[4-[2-(dimethylamino)ethoxy]piperidin-1-yl]sulfonyl-2,3-difluoro-4-[1-[5-(2-methoxyethoxy)-2-pyridinyl]propoxy]benzamide is CCC(Oc1ccc(C(=O)NS(=O)(=O)N2CCC(OCCN(C)C)CC2)c(F)c1F)c1ccc(OCCOC)cn1.
What is the InChIKey of N-[4-[2-(dimethylamino)ethoxy]piperidin-1-yl]sulfonyl-2,3-difluoro-4-[1-[5-(2-methoxyethoxy)-2-pyridinyl]propoxy]benzamide?
The InChIKey is MRRSKLFRNBLFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F2N4O7S/c1-5-23(22-8-6-20(18-30-22)39-17-16-37-4)40-24-9-7-21(25(28)26(24)29)27(34)31-41(35,36)33-12-10-19(11-13-33)38-15-14-32(2)3/h6-9,18-19,23H,5,10-17H2,1-4H3,(H,31,34).
What are the key properties of N-[4-[2-(dimethylamino)ethoxy]piperidin-1-yl]sulfonyl-2,3-difluoro-4-[1-[5-(2-methoxyethoxy)-2-pyridinyl]propoxy]benzamide?
N-[4-[2-(dimethylamino)ethoxy]piperidin-1-yl]sulfonyl-2,3-difluoro-4-[1-[5-(2-methoxyethoxy)-2-pyridinyl]propoxy]benzamide has a molecular weight of 600.69 g/mol, XLogP of 2.93, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(dimethylamino)ethoxy]piperidin-1-yl]sulfonyl-2,3-difluoro-4-[1-[5-(2-methoxyethoxy)-2-pyridinyl]propoxy]benzamide is sourced from PubChem (CID 176879081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).