About (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-cyclopropylpiperazin-1-yl)-3-oxopropanamide
(2S)-2-[[2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-cyclopropylpiperazin-1-yl)-3-oxopropanamide (PubChem CID 70662153) has the molecular formula C20H25ClFN5O5S
and a molecular weight of 501.97 g/mol. Its IUPAC name is (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-cyclopropylpiperazin-1-yl)-3-oxopropanamide.
Molecular Properties
| Compound Name | (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-cyclopropylpiperazin-1-yl)-3-oxopropanamide |
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| PubChem CID | 70662153 |
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| Molecular Formula | C20H25ClFN5O5S |
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| Molecular Weight | 501.97 g/mol |
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| Exact Mass | 501.12 |
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| IUPAC Name | (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopyrrolidin-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(N2CCCC2=O)c1Cl)C(=O)N1CCN(C2CC2)CC1 |
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| InChI | InChI=1S/C20H25ClFN5O5S/c21-17-14(27-5-1-2-16(27)28)10-12(22)11-15(17)33(31,32)24-18(19(23)29)20(30)26-8-6-25(7-9-26)13-3-4-13/h10-11,13,18,24H,1-9H2,(H2,23,29)/t18-/m0/s1 |
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| InChIKey | IHWMNWKACVHQME-SFHVURJKSA-N |
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| XLogP | 0.04 |
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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 | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 501.97 |
| LogP ≤ 5 | 0.04 |
| 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-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-cyclopropylpiperazin-1-yl)-3-oxopropanamide?
The IUPAC name of (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-cyclopropylpiperazin-1-yl)-3-oxopropanamide (CID 70662153) is (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopyrrolidin-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-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-cyclopropylpiperazin-1-yl)-3-oxopropanamide?
The canonical SMILES for (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-cyclopropylpiperazin-1-yl)-3-oxopropanamide is NC(=O)[C@H](NS(=O)(=O)c1cc(F)cc(N2CCCC2=O)c1Cl)C(=O)N1CCN(C2CC2)CC1.
What is the InChIKey of (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-cyclopropylpiperazin-1-yl)-3-oxopropanamide?
The InChIKey is IHWMNWKACVHQME-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25ClFN5O5S/c21-17-14(27-5-1-2-16(27)28)10-12(22)11-15(17)33(31,32)24-18(19(23)29)20(30)26-8-6-25(7-9-26)13-3-4-13/h10-11,13,18,24H,1-9H2,(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-cyclopropylpiperazin-1-yl)-3-oxopropanamide?
(2S)-2-[[2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-cyclopropylpiperazin-1-yl)-3-oxopropanamide has a molecular weight of 501.97 g/mol, XLogP of 0.04, 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-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-cyclopropylpiperazin-1-yl)-3-oxopropanamide is sourced from PubChem (CID 70662153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).