About (2S)-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanamide
(2S)-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanamide (PubChem CID 70662550) has the molecular formula C20H25F2N5O7S
and a molecular weight of 517.51 g/mol. Its IUPAC name is (2S)-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanamide.
Molecular Properties
| Compound Name | (2S)-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanamide |
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| PubChem CID | 70662550 |
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| Molecular Formula | C20H25F2N5O7S |
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| Molecular Weight | 517.51 g/mol |
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| Exact Mass | 517.14 |
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| IUPAC Name | (2S)-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanamide |
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| SMILES | CN1CCN(C(=O)[C@@H](NS(=O)(=O)c2cccc(N3CCCCC3=O)c2OC(F)F)C(N)=O)CC1=O |
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| InChI | InChI=1S/C20H25F2N5O7S/c1-25-9-10-26(11-15(25)29)19(31)16(18(23)30)24-35(32,33)13-6-4-5-12(17(13)34-20(21)22)27-8-3-2-7-14(27)28/h4-6,16,20,24H,2-3,7-11H2,1H3,(H2,23,30)/t16-/m0/s1 |
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| InChIKey | ZUXOXSUHMRYIDC-INIZCTEOSA-N |
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| XLogP | -0.76 |
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| TPSA | 159.42 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 517.51 |
| LogP ≤ 5 | -0.76 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanamide?
The IUPAC name of (2S)-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanamide (CID 70662550) is (2S)-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanamide.
What is the SMILES notation for (2S)-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanamide?
The canonical SMILES for (2S)-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanamide is CN1CCN(C(=O)[C@@H](NS(=O)(=O)c2cccc(N3CCCCC3=O)c2OC(F)F)C(N)=O)CC1=O.
What is the InChIKey of (2S)-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanamide?
The InChIKey is ZUXOXSUHMRYIDC-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25F2N5O7S/c1-25-9-10-26(11-15(25)29)19(31)16(18(23)30)24-35(32,33)13-6-4-5-12(17(13)34-20(21)22)27-8-3-2-7-14(27)28/h4-6,16,20,24H,2-3,7-11H2,1H3,(H2,23,30)/t16-/m0/s1.
What are the key properties of (2S)-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanamide?
(2S)-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanamide has a molecular weight of 517.51 g/mol, XLogP of -0.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanamide is sourced from PubChem (CID 70662550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).