About (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide
(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide (PubChem CID 122685658) has the molecular formula C23H18F4N4O5S
and a molecular weight of 538.48 g/mol. Its IUPAC name is (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide.
Molecular Properties
| Compound Name | (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide |
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| PubChem CID | 122685658 |
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| Molecular Formula | C23H18F4N4O5S |
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| Molecular Weight | 538.48 g/mol |
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| Exact Mass | 538.09 |
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| IUPAC Name | (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide |
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| SMILES | C[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)ncn1 |
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| InChI | InChI=1S/C23H18F4N4O5S/c1-13(31-37(33,34)21-9-15-8-16(24)4-7-20(15)35-21)22(32)28-11-17-10-19(30-12-29-17)14-2-5-18(6-3-14)36-23(25,26)27/h2-10,12-13,31H,11H2,1H3,(H,28,32)/t13-/m0/s1 |
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| InChIKey | HHIPOVOHDNFVOH-ZDUSSCGKSA-N |
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| XLogP | 3.91 |
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| TPSA | 123.42 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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 538.48 |
| LogP ≤ 5 | 3.91 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide?
The IUPAC name of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide (CID 122685658) is (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide?
The canonical SMILES for (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide is C[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)ncn1.
What is the InChIKey of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide?
The InChIKey is HHIPOVOHDNFVOH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H18F4N4O5S/c1-13(31-37(33,34)21-9-15-8-16(24)4-7-20(15)35-21)22(32)28-11-17-10-19(30-12-29-17)14-2-5-18(6-3-14)36-23(25,26)27/h2-10,12-13,31H,11H2,1H3,(H,28,32)/t13-/m0/s1.
What are the key properties of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide?
(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide has a molecular weight of 538.48 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide is sourced from PubChem (CID 122685658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).