About (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]propanamide
(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]propanamide (PubChem CID 122685729) has the molecular formula C24H19F4N3O4S
and a molecular weight of 521.49 g/mol. Its IUPAC name is (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]propanamide.
Molecular Properties
| Compound Name | (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]propanamide |
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| PubChem CID | 122685729 |
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| Molecular Formula | C24H19F4N3O4S |
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| Molecular Weight | 521.49 g/mol |
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| Exact Mass | 521.10 |
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| IUPAC Name | (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]propanamide |
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| SMILES | C[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)NCc1ccnc(-c2ccc(C(F)(F)F)cc2)c1 |
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| InChI | InChI=1S/C24H19F4N3O4S/c1-14(31-36(33,34)22-12-17-11-19(25)6-7-21(17)35-22)23(32)30-13-15-8-9-29-20(10-15)16-2-4-18(5-3-16)24(26,27)28/h2-12,14,31H,13H2,1H3,(H,30,32)/t14-/m0/s1 |
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| InChIKey | QTRQRVDPBGYWDF-AWEZNQCLSA-N |
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| XLogP | 4.64 |
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| TPSA | 101.30 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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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 | 521.49 |
| LogP ≤ 5 | 4.64 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]propanamide?
The IUPAC name of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]propanamide (CID 122685729) is (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]propanamide.
What is the SMILES notation for (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]propanamide?
The canonical SMILES for (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]propanamide is C[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)NCc1ccnc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]propanamide?
The InChIKey is QTRQRVDPBGYWDF-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H19F4N3O4S/c1-14(31-36(33,34)22-12-17-11-19(25)6-7-21(17)35-22)23(32)30-13-15-8-9-29-20(10-15)16-2-4-18(5-3-16)24(26,27)28/h2-12,14,31H,13H2,1H3,(H,30,32)/t14-/m0/s1.
What are the key properties of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]propanamide?
(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]propanamide has a molecular weight of 521.49 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]propanamide is sourced from PubChem (CID 122685729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).