About methyl 2-hydroxy-4-[4-[(1S)-1-[[4-[(4-nitrophenyl)sulfonylamino]pyrimidin-2-yl]amino]ethyl]phenyl]benzoate
methyl 2-hydroxy-4-[4-[(1S)-1-[[4-[(4-nitrophenyl)sulfonylamino]pyrimidin-2-yl]amino]ethyl]phenyl]benzoate (PubChem CID 171778695) has the molecular formula C26H23N5O7S
and a molecular weight of 549.57 g/mol. Its IUPAC name is methyl 2-hydroxy-4-[4-[(1S)-1-[[4-[(4-nitrophenyl)sulfonylamino]pyrimidin-2-yl]amino]ethyl]phenyl]benzoate.
Molecular Properties
| Compound Name | methyl 2-hydroxy-4-[4-[(1S)-1-[[4-[(4-nitrophenyl)sulfonylamino]pyrimidin-2-yl]amino]ethyl]phenyl]benzoate |
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| PubChem CID | 171778695 |
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| Molecular Formula | C26H23N5O7S |
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| Molecular Weight | 549.57 g/mol |
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| Exact Mass | 549.13 |
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| IUPAC Name | methyl 2-hydroxy-4-[4-[(1S)-1-[[4-[(4-nitrophenyl)sulfonylamino]pyrimidin-2-yl]amino]ethyl]phenyl]benzoate |
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| SMILES | COC(=O)c1ccc(-c2ccc([C@H](C)Nc3nccc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)n3)cc2)cc1O |
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| InChI | InChI=1S/C26H23N5O7S/c1-16(17-3-5-18(6-4-17)19-7-12-22(23(32)15-19)25(33)38-2)28-26-27-14-13-24(29-26)30-39(36,37)21-10-8-20(9-11-21)31(34)35/h3-16,32H,1-2H3,(H2,27,28,29,30)/t16-/m0/s1 |
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| InChIKey | RSGDZFOQJFFRRW-INIZCTEOSA-N |
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| XLogP | 4.52 |
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| TPSA | 173.65 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 549.57 |
| LogP ≤ 5 | 4.52 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
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 methyl 2-hydroxy-4-[4-[(1S)-1-[[4-[(4-nitrophenyl)sulfonylamino]pyrimidin-2-yl]amino]ethyl]phenyl]benzoate?
The IUPAC name of methyl 2-hydroxy-4-[4-[(1S)-1-[[4-[(4-nitrophenyl)sulfonylamino]pyrimidin-2-yl]amino]ethyl]phenyl]benzoate (CID 171778695) is methyl 2-hydroxy-4-[4-[(1S)-1-[[4-[(4-nitrophenyl)sulfonylamino]pyrimidin-2-yl]amino]ethyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-hydroxy-4-[4-[(1S)-1-[[4-[(4-nitrophenyl)sulfonylamino]pyrimidin-2-yl]amino]ethyl]phenyl]benzoate?
The canonical SMILES for methyl 2-hydroxy-4-[4-[(1S)-1-[[4-[(4-nitrophenyl)sulfonylamino]pyrimidin-2-yl]amino]ethyl]phenyl]benzoate is COC(=O)c1ccc(-c2ccc([C@H](C)Nc3nccc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)n3)cc2)cc1O.
What is the InChIKey of methyl 2-hydroxy-4-[4-[(1S)-1-[[4-[(4-nitrophenyl)sulfonylamino]pyrimidin-2-yl]amino]ethyl]phenyl]benzoate?
The InChIKey is RSGDZFOQJFFRRW-INIZCTEOSA-N. The full InChI is InChI=1S/C26H23N5O7S/c1-16(17-3-5-18(6-4-17)19-7-12-22(23(32)15-19)25(33)38-2)28-26-27-14-13-24(29-26)30-39(36,37)21-10-8-20(9-11-21)31(34)35/h3-16,32H,1-2H3,(H2,27,28,29,30)/t16-/m0/s1.
What are the key properties of methyl 2-hydroxy-4-[4-[(1S)-1-[[4-[(4-nitrophenyl)sulfonylamino]pyrimidin-2-yl]amino]ethyl]phenyl]benzoate?
methyl 2-hydroxy-4-[4-[(1S)-1-[[4-[(4-nitrophenyl)sulfonylamino]pyrimidin-2-yl]amino]ethyl]phenyl]benzoate has a molecular weight of 549.57 g/mol, XLogP of 4.52, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-4-[4-[(1S)-1-[[4-[(4-nitrophenyl)sulfonylamino]pyrimidin-2-yl]amino]ethyl]phenyl]benzoate is sourced from PubChem (CID 171778695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).