About (E)-N-hydroxy-3-[1-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
(E)-N-hydroxy-3-[1-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide (PubChem CID 15985126) has the molecular formula C23H25N5O4S
and a molecular weight of 467.55 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[1-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide.
Molecular Properties
| Compound Name | (E)-N-hydroxy-3-[1-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide |
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| PubChem CID | 15985126 |
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| Molecular Formula | C23H25N5O4S |
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| Molecular Weight | 467.55 g/mol |
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| Exact Mass | 467.16 |
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| IUPAC Name | (E)-N-hydroxy-3-[1-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide |
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| SMILES | CN1CCN(c2cc(-c3cccc(S(=O)(=O)n4ccc(/C=C/C(=O)NO)c4)c3)ccn2)CC1 |
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| InChI | InChI=1S/C23H25N5O4S/c1-26-11-13-27(14-12-26)22-16-20(7-9-24-22)19-3-2-4-21(15-19)33(31,32)28-10-8-18(17-28)5-6-23(29)25-30/h2-10,15-17,30H,11-14H2,1H3,(H,25,29)/b6-5+ |
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| InChIKey | IJBOAEMNIIYUSW-AATRIKPKSA-N |
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| XLogP | 2.06 |
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| TPSA | 107.77 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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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 | 467.55 |
| LogP ≤ 5 | 2.06 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-N-hydroxy-3-[1-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[1-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide (CID 15985126) is (E)-N-hydroxy-3-[1-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[1-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[1-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide is CN1CCN(c2cc(-c3cccc(S(=O)(=O)n4ccc(/C=C/C(=O)NO)c4)c3)ccn2)CC1.
What is the InChIKey of (E)-N-hydroxy-3-[1-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide?
The InChIKey is IJBOAEMNIIYUSW-AATRIKPKSA-N. The full InChI is InChI=1S/C23H25N5O4S/c1-26-11-13-27(14-12-26)22-16-20(7-9-24-22)19-3-2-4-21(15-19)33(31,32)28-10-8-18(17-28)5-6-23(29)25-30/h2-10,15-17,30H,11-14H2,1H3,(H,25,29)/b6-5+.
What are the key properties of (E)-N-hydroxy-3-[1-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide?
(E)-N-hydroxy-3-[1-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide has a molecular weight of 467.55 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[1-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 15985126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).