About (E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine
(E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine (PubChem CID 67397796) has the molecular formula C22H22FN3O7S
and a molecular weight of 491.50 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine.
Molecular Properties
| Compound Name | (E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine |
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| PubChem CID | 67397796 |
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| Molecular Formula | C22H22FN3O7S |
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| Molecular Weight | 491.50 g/mol |
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| Exact Mass | 491.12 |
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| IUPAC Name | (E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine |
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| SMILES | CNCc1cc(-c2cccnc2F)n(S(=O)(=O)c2cccc(OC)c2)c1.O=C(O)/C=C/C(=O)O |
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| InChI | InChI=1S/C18H18FN3O3S.C4H4O4/c1-20-11-13-9-17(16-7-4-8-21-18(16)19)22(12-13)26(23,24)15-6-3-5-14(10-15)25-2;5-3(6)1-2-4(7)8/h3-10,12,20H,11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+ |
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| InChIKey | FXOPLTOVDOTCGJ-WLHGVMLRSA-N |
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| XLogP | 2.37 |
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| TPSA | 147.82 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 491.50 |
| LogP ≤ 5 | 2.37 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of (E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine (CID 67397796) is (E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for (E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine is CNCc1cc(-c2cccnc2F)n(S(=O)(=O)c2cccc(OC)c2)c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine?
The InChIKey is FXOPLTOVDOTCGJ-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H18FN3O3S.C4H4O4/c1-20-11-13-9-17(16-7-4-8-21-18(16)19)22(12-13)26(23,24)15-6-3-5-14(10-15)25-2;5-3(6)1-2-4(7)8/h3-10,12,20H,11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine?
(E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine has a molecular weight of 491.50 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 67397796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).