About N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-nitrobenzenesulfonamide
N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-nitrobenzenesulfonamide (PubChem CID 58716962) has the molecular formula C29H27N7O6S
and a molecular weight of 601.65 g/mol. Its IUPAC name is N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-nitrobenzenesulfonamide.
Molecular Properties
| Compound Name | N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-nitrobenzenesulfonamide |
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| PubChem CID | 58716962 |
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| Molecular Formula | C29H27N7O6S |
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| Molecular Weight | 601.65 g/mol |
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| Exact Mass | 601.17 |
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| IUPAC Name | N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-nitrobenzenesulfonamide |
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| SMILES | CC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(NS(=O)(=O)c5cccc([N+](=O)[O-])c5)cc4)n3)cc2)CC1 |
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| InChI | InChI=1S/C29H27N7O6S/c1-20(37)34-15-17-35(18-16-34)28(38)22-7-9-23(10-8-22)31-29-30-14-13-27(32-29)21-5-11-24(12-6-21)33-43(41,42)26-4-2-3-25(19-26)36(39)40/h2-14,19,33H,15-18H2,1H3,(H,30,31,32) |
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| InChIKey | GSDRYIZANSPCJT-UHFFFAOYSA-N |
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| XLogP | 3.90 |
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| TPSA | 167.74 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 601.65 |
| LogP ≤ 5 | 3.90 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', '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 N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-nitrobenzenesulfonamide (CID 58716962) is N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-nitrobenzenesulfonamide is CC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(NS(=O)(=O)c5cccc([N+](=O)[O-])c5)cc4)n3)cc2)CC1.
What is the InChIKey of N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-nitrobenzenesulfonamide?
The InChIKey is GSDRYIZANSPCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O6S/c1-20(37)34-15-17-35(18-16-34)28(38)22-7-9-23(10-8-22)31-29-30-14-13-27(32-29)21-5-11-24(12-6-21)33-43(41,42)26-4-2-3-25(19-26)36(39)40/h2-14,19,33H,15-18H2,1H3,(H,30,31,32).
What are the key properties of N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-nitrobenzenesulfonamide?
N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-nitrobenzenesulfonamide has a molecular weight of 601.65 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 58716962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).