About N-[3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1-oxo-2H-isoquinolin-6-yl]benzenesulfonamide
N-[3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1-oxo-2H-isoquinolin-6-yl]benzenesulfonamide (PubChem CID 135875747) has the molecular formula C27H27N5O4S
and a molecular weight of 517.61 g/mol. Its IUPAC name is N-[3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1-oxo-2H-isoquinolin-6-yl]benzenesulfonamide.
Molecular Properties
| Compound Name | N-[3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1-oxo-2H-isoquinolin-6-yl]benzenesulfonamide |
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| PubChem CID | 135875747 |
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| Molecular Formula | C27H27N5O4S |
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| Molecular Weight | 517.61 g/mol |
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| Exact Mass | 517.18 |
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| IUPAC Name | N-[3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1-oxo-2H-isoquinolin-6-yl]benzenesulfonamide |
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| SMILES | CN1CCN(c2ccc(/N=C/c3c(O)[nH]c(=O)c4ccc(NS(=O)(=O)c5ccccc5)cc34)cc2)CC1 |
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| InChI | InChI=1S/C27H27N5O4S/c1-31-13-15-32(16-14-31)21-10-7-19(8-11-21)28-18-25-24-17-20(9-12-23(24)26(33)29-27(25)34)30-37(35,36)22-5-3-2-4-6-22/h2-12,17-18,30H,13-16H2,1H3,(H2,29,33,34)/b28-18+ |
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| InChIKey | BWQQNVYOZZUWPH-MTDXEUNCSA-N |
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| XLogP | 3.54 |
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| TPSA | 118.10 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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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 | 517.61 |
| LogP ≤ 5 | 3.54 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1-oxo-2H-isoquinolin-6-yl]benzenesulfonamide?
The IUPAC name of N-[3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1-oxo-2H-isoquinolin-6-yl]benzenesulfonamide (CID 135875747) is N-[3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1-oxo-2H-isoquinolin-6-yl]benzenesulfonamide.
What is the SMILES notation for N-[3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1-oxo-2H-isoquinolin-6-yl]benzenesulfonamide?
The canonical SMILES for N-[3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1-oxo-2H-isoquinolin-6-yl]benzenesulfonamide is CN1CCN(c2ccc(/N=C/c3c(O)[nH]c(=O)c4ccc(NS(=O)(=O)c5ccccc5)cc34)cc2)CC1.
What is the InChIKey of N-[3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1-oxo-2H-isoquinolin-6-yl]benzenesulfonamide?
The InChIKey is BWQQNVYOZZUWPH-MTDXEUNCSA-N. The full InChI is InChI=1S/C27H27N5O4S/c1-31-13-15-32(16-14-31)21-10-7-19(8-11-21)28-18-25-24-17-20(9-12-23(24)26(33)29-27(25)34)30-37(35,36)22-5-3-2-4-6-22/h2-12,17-18,30H,13-16H2,1H3,(H2,29,33,34)/b28-18+.
What are the key properties of N-[3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1-oxo-2H-isoquinolin-6-yl]benzenesulfonamide?
N-[3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1-oxo-2H-isoquinolin-6-yl]benzenesulfonamide has a molecular weight of 517.61 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1-oxo-2H-isoquinolin-6-yl]benzenesulfonamide is sourced from PubChem (CID 135875747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).