About (E)-N-hydroxy-3-[1-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
(E)-N-hydroxy-3-[1-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide (PubChem CID 87525227) has the molecular formula C27H32N4O5S
and a molecular weight of 524.64 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[1-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide.
Molecular Properties
| Compound Name | (E)-N-hydroxy-3-[1-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide |
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| PubChem CID | 87525227 |
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| Molecular Formula | C27H32N4O5S |
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| Molecular Weight | 524.64 g/mol |
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| Exact Mass | 524.21 |
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| IUPAC Name | (E)-N-hydroxy-3-[1-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide |
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| SMILES | CN1CCN(CCCOc2cccc(-c3ccccc3S(=O)(=O)n3ccc(/C=C/C(=O)NO)c3)c2)CC1 |
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| InChI | InChI=1S/C27H32N4O5S/c1-29-15-17-30(18-16-29)13-5-19-36-24-7-4-6-23(20-24)25-8-2-3-9-26(25)37(34,35)31-14-12-22(21-31)10-11-27(32)28-33/h2-4,6-12,14,20-21,33H,5,13,15-19H2,1H3,(H,28,32)/b11-10+ |
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| InChIKey | NKLGPPUBTZOAOR-ZHACJKMWSA-N |
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| XLogP | 2.93 |
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| TPSA | 104.11 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 524.64 |
| LogP ≤ 5 | 2.93 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[1-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide (CID 87525227) is (E)-N-hydroxy-3-[1-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[1-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[1-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide is CN1CCN(CCCOc2cccc(-c3ccccc3S(=O)(=O)n3ccc(/C=C/C(=O)NO)c3)c2)CC1.
What is the InChIKey of (E)-N-hydroxy-3-[1-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide?
The InChIKey is NKLGPPUBTZOAOR-ZHACJKMWSA-N. The full InChI is InChI=1S/C27H32N4O5S/c1-29-15-17-30(18-16-29)13-5-19-36-24-7-4-6-23(20-24)25-8-2-3-9-26(25)37(34,35)31-14-12-22(21-31)10-11-27(32)28-33/h2-4,6-12,14,20-21,33H,5,13,15-19H2,1H3,(H,28,32)/b11-10+.
What are the key properties of (E)-N-hydroxy-3-[1-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide?
(E)-N-hydroxy-3-[1-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide has a molecular weight of 524.64 g/mol, XLogP of 2.93, 10 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-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 87525227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).