About (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-[5-(trifluoromethyl)pyrimidin-2-yl]phenyl]methyl]propanamide
(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-[5-(trifluoromethyl)pyrimidin-2-yl]phenyl]methyl]propanamide (PubChem CID 122685854) has the molecular formula C23H18F4N4O4S
and a molecular weight of 522.48 g/mol. Its IUPAC name is (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-[5-(trifluoromethyl)pyrimidin-2-yl]phenyl]methyl]propanamide.
Molecular Properties
| Compound Name | (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-[5-(trifluoromethyl)pyrimidin-2-yl]phenyl]methyl]propanamide |
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| PubChem CID | 122685854 |
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| Molecular Formula | C23H18F4N4O4S |
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| Molecular Weight | 522.48 g/mol |
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| Exact Mass | 522.10 |
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| IUPAC Name | (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-[5-(trifluoromethyl)pyrimidin-2-yl]phenyl]methyl]propanamide |
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| SMILES | C[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)NCc1cccc(-c2ncc(C(F)(F)F)cn2)c1 |
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| InChI | InChI=1S/C23H18F4N4O4S/c1-13(31-36(33,34)20-9-16-8-18(24)5-6-19(16)35-20)22(32)30-10-14-3-2-4-15(7-14)21-28-11-17(12-29-21)23(25,26)27/h2-9,11-13,31H,10H2,1H3,(H,30,32)/t13-/m0/s1 |
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| InChIKey | ORHXUYOVTBRDAJ-ZDUSSCGKSA-N |
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| XLogP | 4.03 |
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| TPSA | 114.19 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 | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 522.48 |
| LogP ≤ 5 | 4.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-[5-(trifluoromethyl)pyrimidin-2-yl]phenyl]methyl]propanamide?
The IUPAC name of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-[5-(trifluoromethyl)pyrimidin-2-yl]phenyl]methyl]propanamide (CID 122685854) is (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-[5-(trifluoromethyl)pyrimidin-2-yl]phenyl]methyl]propanamide.
What is the SMILES notation for (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-[5-(trifluoromethyl)pyrimidin-2-yl]phenyl]methyl]propanamide?
The canonical SMILES for (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-[5-(trifluoromethyl)pyrimidin-2-yl]phenyl]methyl]propanamide is C[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)NCc1cccc(-c2ncc(C(F)(F)F)cn2)c1.
What is the InChIKey of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-[5-(trifluoromethyl)pyrimidin-2-yl]phenyl]methyl]propanamide?
The InChIKey is ORHXUYOVTBRDAJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H18F4N4O4S/c1-13(31-36(33,34)20-9-16-8-18(24)5-6-19(16)35-20)22(32)30-10-14-3-2-4-15(7-14)21-28-11-17(12-29-21)23(25,26)27/h2-9,11-13,31H,10H2,1H3,(H,30,32)/t13-/m0/s1.
What are the key properties of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-[5-(trifluoromethyl)pyrimidin-2-yl]phenyl]methyl]propanamide?
(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-[5-(trifluoromethyl)pyrimidin-2-yl]phenyl]methyl]propanamide has a molecular weight of 522.48 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-[5-(trifluoromethyl)pyrimidin-2-yl]phenyl]methyl]propanamide is sourced from PubChem (CID 122685854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).