About (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-cyclopropylpiperazin-1-yl)-3-oxopropanamide
(2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-cyclopropylpiperazin-1-yl)-3-oxopropanamide (PubChem CID 70662419) has the molecular formula C21H27ClFN5O5S
and a molecular weight of 516.00 g/mol. Its IUPAC name is (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-cyclopropylpiperazin-1-yl)-3-oxopropanamide.
Molecular Properties
| Compound Name | (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-cyclopropylpiperazin-1-yl)-3-oxopropanamide |
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| PubChem CID | 70662419 |
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| Molecular Formula | C21H27ClFN5O5S |
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| Molecular Weight | 516.00 g/mol |
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| Exact Mass | 515.14 |
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| IUPAC Name | (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-cyclopropylpiperazin-1-yl)-3-oxopropanamide |
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| SMILES | NC(=O)[C@H](NS(=O)(=O)c1cc(F)cc(N2CCCCC2=O)c1Cl)C(=O)N1CCN(C2CC2)CC1 |
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| InChI | InChI=1S/C21H27ClFN5O5S/c22-18-15(28-6-2-1-3-17(28)29)11-13(23)12-16(18)34(32,33)25-19(20(24)30)21(31)27-9-7-26(8-10-27)14-4-5-14/h11-12,14,19,25H,1-10H2,(H2,24,30)/t19-/m0/s1 |
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| InChIKey | UUXQZKGQOZWASY-IBGZPJMESA-N |
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| XLogP | 0.43 |
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| TPSA | 133.12 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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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 | 516.00 |
| LogP ≤ 5 | 0.43 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-cyclopropylpiperazin-1-yl)-3-oxopropanamide?
The IUPAC name of (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-cyclopropylpiperazin-1-yl)-3-oxopropanamide (CID 70662419) is (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-cyclopropylpiperazin-1-yl)-3-oxopropanamide.
What is the SMILES notation for (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-cyclopropylpiperazin-1-yl)-3-oxopropanamide?
The canonical SMILES for (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-cyclopropylpiperazin-1-yl)-3-oxopropanamide is NC(=O)[C@H](NS(=O)(=O)c1cc(F)cc(N2CCCCC2=O)c1Cl)C(=O)N1CCN(C2CC2)CC1.
What is the InChIKey of (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-cyclopropylpiperazin-1-yl)-3-oxopropanamide?
The InChIKey is UUXQZKGQOZWASY-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27ClFN5O5S/c22-18-15(28-6-2-1-3-17(28)29)11-13(23)12-16(18)34(32,33)25-19(20(24)30)21(31)27-9-7-26(8-10-27)14-4-5-14/h11-12,14,19,25H,1-10H2,(H2,24,30)/t19-/m0/s1.
What are the key properties of (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-cyclopropylpiperazin-1-yl)-3-oxopropanamide?
(2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-cyclopropylpiperazin-1-yl)-3-oxopropanamide has a molecular weight of 516.00 g/mol, XLogP of 0.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-cyclopropylpiperazin-1-yl)-3-oxopropanamide is sourced from PubChem (CID 70662419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).