About methyl 3-[4-[[3-(2-methylnaphthalen-1-yl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate
methyl 3-[4-[[3-(2-methylnaphthalen-1-yl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate (PubChem CID 23157560) has the molecular formula C34H30N2O6S
and a molecular weight of 594.69 g/mol. Its IUPAC name is methyl 3-[4-[[3-(2-methylnaphthalen-1-yl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate.
Molecular Properties
| Compound Name | methyl 3-[4-[[3-(2-methylnaphthalen-1-yl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate |
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| PubChem CID | 23157560 |
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| Molecular Formula | C34H30N2O6S |
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| Molecular Weight | 594.69 g/mol |
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| Exact Mass | 594.18 |
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| IUPAC Name | methyl 3-[4-[[3-(2-methylnaphthalen-1-yl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate |
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| SMILES | COC(=O)CCc1ccc(N(Cc2cccc(-c3c(C)ccc4ccccc34)c2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 |
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| InChI | InChI=1S/C34H30N2O6S/c1-24-14-18-27-9-3-4-11-30(27)34(24)28-10-7-8-26(22-28)23-35(29-19-15-25(16-20-29)17-21-33(37)42-2)43(40,41)32-13-6-5-12-31(32)36(38)39/h3-16,18-20,22H,17,21,23H2,1-2H3 |
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| InChIKey | XKMYHVUPYIFMOD-UHFFFAOYSA-N |
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| XLogP | 7.22 |
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| TPSA | 106.82 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 594.69 |
| LogP ≤ 5 | 7.22 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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 3-[4-[[3-(2-methylnaphthalen-1-yl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[[3-(2-methylnaphthalen-1-yl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate (CID 23157560) is methyl 3-[4-[[3-(2-methylnaphthalen-1-yl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[[3-(2-methylnaphthalen-1-yl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[[3-(2-methylnaphthalen-1-yl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate is COC(=O)CCc1ccc(N(Cc2cccc(-c3c(C)ccc4ccccc34)c2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 3-[4-[[3-(2-methylnaphthalen-1-yl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate?
The InChIKey is XKMYHVUPYIFMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O6S/c1-24-14-18-27-9-3-4-11-30(27)34(24)28-10-7-8-26(22-28)23-35(29-19-15-25(16-20-29)17-21-33(37)42-2)43(40,41)32-13-6-5-12-31(32)36(38)39/h3-16,18-20,22H,17,21,23H2,1-2H3.
What are the key properties of methyl 3-[4-[[3-(2-methylnaphthalen-1-yl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate?
methyl 3-[4-[[3-(2-methylnaphthalen-1-yl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate has a molecular weight of 594.69 g/mol, XLogP of 7.22, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[3-(2-methylnaphthalen-1-yl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate is sourced from PubChem (CID 23157560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).