About (E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine
(E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine (PubChem CID 67398175) has the molecular formula C22H22FN3O8S2
and a molecular weight of 539.56 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine.
Molecular Properties
| Compound Name | (E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine |
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| PubChem CID | 67398175 |
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| Molecular Formula | C22H22FN3O8S2 |
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| Molecular Weight | 539.56 g/mol |
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| Exact Mass | 539.08 |
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| IUPAC Name | (E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine |
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| SMILES | CNCc1cc(-c2cccnc2F)n(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)c1.O=C(O)/C=C/C(=O)O |
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| InChI | InChI=1S/C18H18FN3O4S2.C4H4O4/c1-20-11-13-9-17(16-7-4-8-21-18(16)19)22(12-13)28(25,26)15-6-3-5-14(10-15)27(2,23)24;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 | KTFGMXLRNXRVBH-WLHGVMLRSA-N |
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| XLogP | 1.76 |
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| TPSA | 172.73 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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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 | 539.56 |
| LogP ≤ 5 | 1.76 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
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-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of (E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine (CID 67398175) is (E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for (E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine is CNCc1cc(-c2cccnc2F)n(S(=O)(=O)c2cccc(S(C)(=O)=O)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-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine?
The InChIKey is KTFGMXLRNXRVBH-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H18FN3O4S2.C4H4O4/c1-20-11-13-9-17(16-7-4-8-21-18(16)19)22(12-13)28(25,26)15-6-3-5-14(10-15)27(2,23)24;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-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine?
(E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine has a molecular weight of 539.56 g/mol, XLogP of 1.76, 8 rotatable bonds, 3 hydrogen bond donors, and 9 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-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 67398175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).