About (E)-N-hydroxy-3-[1-[4-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
(E)-N-hydroxy-3-[1-[4-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide (PubChem CID 15985608) has the molecular formula C27H32N4O5S
and a molecular weight of 524.64 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[1-[4-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide.
Molecular Properties
| Compound Name | (E)-N-hydroxy-3-[1-[4-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide |
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| PubChem CID | 15985608 |
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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-[4-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide |
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| SMILES | CN1CCN(CCCOc2ccc(-c3ccc(S(=O)(=O)n4ccc(/C=C/C(=O)NO)c4)cc3)cc2)CC1 |
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| InChI | InChI=1S/C27H32N4O5S/c1-29-16-18-30(19-17-29)14-2-20-36-25-8-4-23(5-9-25)24-6-10-26(11-7-24)37(34,35)31-15-13-22(21-31)3-12-27(32)28-33/h3-13,15,21,33H,2,14,16-20H2,1H3,(H,28,32)/b12-3+ |
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| InChIKey | JPHQBOMZADYUGV-KGVSQERTSA-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-[4-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[1-[4-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide (CID 15985608) is (E)-N-hydroxy-3-[1-[4-[4-[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-[4-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[1-[4-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide is CN1CCN(CCCOc2ccc(-c3ccc(S(=O)(=O)n4ccc(/C=C/C(=O)NO)c4)cc3)cc2)CC1.
What is the InChIKey of (E)-N-hydroxy-3-[1-[4-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide?
The InChIKey is JPHQBOMZADYUGV-KGVSQERTSA-N. The full InChI is InChI=1S/C27H32N4O5S/c1-29-16-18-30(19-17-29)14-2-20-36-25-8-4-23(5-9-25)24-6-10-26(11-7-24)37(34,35)31-15-13-22(21-31)3-12-27(32)28-33/h3-13,15,21,33H,2,14,16-20H2,1H3,(H,28,32)/b12-3+.
What are the key properties of (E)-N-hydroxy-3-[1-[4-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide?
(E)-N-hydroxy-3-[1-[4-[4-[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-[4-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 15985608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).