About (E)-but-2-enedioic acid;1-[2-chloro-5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
(E)-but-2-enedioic acid;1-[2-chloro-5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine (PubChem CID 66974680) has the molecular formula C21H19ClFN3O6S
and a molecular weight of 495.92 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-[2-chloro-5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine.
Molecular Properties
| Compound Name | (E)-but-2-enedioic acid;1-[2-chloro-5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine |
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| PubChem CID | 66974680 |
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| Molecular Formula | C21H19ClFN3O6S |
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| Molecular Weight | 495.92 g/mol |
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| Exact Mass | 495.07 |
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| IUPAC Name | (E)-but-2-enedioic acid;1-[2-chloro-5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine |
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| SMILES | CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1Cl.O=C(O)/C=C/C(=O)O |
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| InChI | InChI=1S/C17H15ClFN3O2S.C4H4O4/c1-20-10-12-9-16(14-6-2-3-7-15(14)19)22(17(12)18)25(23,24)13-5-4-8-21-11-13;5-3(6)1-2-4(7)8/h2-9,11,20H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+ |
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| InChIKey | XMGQBWGWJGYDQG-WLHGVMLRSA-N |
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| XLogP | 3.01 |
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| TPSA | 138.59 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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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 | 495.92 |
| LogP ≤ 5 | 3.01 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'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-[2-chloro-5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of (E)-but-2-enedioic acid;1-[2-chloro-5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine (CID 66974680) is (E)-but-2-enedioic acid;1-[2-chloro-5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-[2-chloro-5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for (E)-but-2-enedioic acid;1-[2-chloro-5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine is CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1Cl.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-[2-chloro-5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine?
The InChIKey is XMGQBWGWJGYDQG-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H15ClFN3O2S.C4H4O4/c1-20-10-12-9-16(14-6-2-3-7-15(14)19)22(17(12)18)25(23,24)13-5-4-8-21-11-13;5-3(6)1-2-4(7)8/h2-9,11,20H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-[2-chloro-5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine?
(E)-but-2-enedioic acid;1-[2-chloro-5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine has a molecular weight of 495.92 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-[2-chloro-5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 66974680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).