About (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-methylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]propanamide
(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-methylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]propanamide (PubChem CID 122685694) has the molecular formula C24H20F4N4O4S
and a molecular weight of 536.51 g/mol. Its IUPAC name is (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-methylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]propanamide.
Molecular Properties
| Compound Name | (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-methylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]propanamide |
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| PubChem CID | 122685694 |
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| Molecular Formula | C24H20F4N4O4S |
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| Molecular Weight | 536.51 g/mol |
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| Exact Mass | 536.11 |
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| IUPAC Name | (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-methylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]propanamide |
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| SMILES | C[C@@H](C(=O)NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)N(C)S(=O)(=O)c1cc2cc(F)ccc2o1 |
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| InChI | InChI=1S/C24H20F4N4O4S/c1-14(32(2)37(34,35)22-10-16-9-18(25)7-8-21(16)36-22)23(33)29-12-19-11-20(31-13-30-19)15-3-5-17(6-4-15)24(26,27)28/h3-11,13-14H,12H2,1-2H3,(H,29,33)/t14-/m0/s1 |
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| InChIKey | ARSIBMJGZORKBZ-AWEZNQCLSA-N |
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| XLogP | 4.37 |
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| TPSA | 105.40 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 536.51 |
| LogP ≤ 5 | 4.37 |
| H-Bond Donors ≤ 5 | 1 |
| 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)sulfonyl-methylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]propanamide?
The IUPAC name of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-methylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]propanamide (CID 122685694) is (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-methylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-methylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]propanamide?
The canonical SMILES for (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-methylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]propanamide is C[C@@H](C(=O)NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)N(C)S(=O)(=O)c1cc2cc(F)ccc2o1.
What is the InChIKey of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-methylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]propanamide?
The InChIKey is ARSIBMJGZORKBZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H20F4N4O4S/c1-14(32(2)37(34,35)22-10-16-9-18(25)7-8-21(16)36-22)23(33)29-12-19-11-20(31-13-30-19)15-3-5-17(6-4-15)24(26,27)28/h3-11,13-14H,12H2,1-2H3,(H,29,33)/t14-/m0/s1.
What are the key properties of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-methylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]propanamide?
(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-methylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]propanamide has a molecular weight of 536.51 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 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)sulfonyl-methylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]propanamide is sourced from PubChem (CID 122685694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).