About (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropanamide
(2S)-2-[[2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropanamide (PubChem CID 70662460) has the molecular formula C20H27ClFN5O6S
and a molecular weight of 519.98 g/mol. Its IUPAC name is (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropanamide.
Molecular Properties
| Compound Name | (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropanamide |
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| PubChem CID | 70662460 |
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| Molecular Formula | C20H27ClFN5O6S |
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| Molecular Weight | 519.98 g/mol |
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| Exact Mass | 519.14 |
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| IUPAC Name | (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropanamide |
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| SMILES | COCCN1CCN(C(=O)[C@@H](NS(=O)(=O)c2cc(F)cc(N3CCCC3=O)c2Cl)C(N)=O)CC1 |
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| InChI | InChI=1S/C20H27ClFN5O6S/c1-33-10-9-25-5-7-26(8-6-25)20(30)18(19(23)29)24-34(31,32)15-12-13(22)11-14(17(15)21)27-4-2-3-16(27)28/h11-12,18,24H,2-10H2,1H3,(H2,23,29)/t18-/m0/s1 |
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| InChIKey | LMVQOYIXLAUYJQ-SFHVURJKSA-N |
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| XLogP | -0.47 |
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| TPSA | 142.35 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 519.98 |
| LogP ≤ 5 | -0.47 |
| 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-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropanamide?
The IUPAC name of (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropanamide (CID 70662460) is (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropanamide.
What is the SMILES notation for (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropanamide?
The canonical SMILES for (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropanamide is COCCN1CCN(C(=O)[C@@H](NS(=O)(=O)c2cc(F)cc(N3CCCC3=O)c2Cl)C(N)=O)CC1.
What is the InChIKey of (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropanamide?
The InChIKey is LMVQOYIXLAUYJQ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27ClFN5O6S/c1-33-10-9-25-5-7-26(8-6-25)20(30)18(19(23)29)24-34(31,32)15-12-13(22)11-14(17(15)21)27-4-2-3-16(27)28/h11-12,18,24H,2-10H2,1H3,(H2,23,29)/t18-/m0/s1.
What are the key properties of (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropanamide?
(2S)-2-[[2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropanamide has a molecular weight of 519.98 g/mol, XLogP of -0.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropanamide is sourced from PubChem (CID 70662460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).