About ethyl 2-[2-(methanesulfonamido)cyclohexyl]-3-(4-methyl-3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
ethyl 2-[2-(methanesulfonamido)cyclohexyl]-3-(4-methyl-3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (PubChem CID 59478813) has the molecular formula C26H31N3O7S
and a molecular weight of 529.62 g/mol. Its IUPAC name is ethyl 2-[2-(methanesulfonamido)cyclohexyl]-3-(4-methyl-3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.
Molecular Properties
| Compound Name | ethyl 2-[2-(methanesulfonamido)cyclohexyl]-3-(4-methyl-3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate |
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| PubChem CID | 59478813 |
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| Molecular Formula | C26H31N3O7S |
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| Molecular Weight | 529.62 g/mol |
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| Exact Mass | 529.19 |
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| IUPAC Name | ethyl 2-[2-(methanesulfonamido)cyclohexyl]-3-(4-methyl-3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate |
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| SMILES | CCOC(=O)C1c2ccccc2C(=O)N(C2CCCCC2NS(C)(=O)=O)C1c1ccc(C)c([N+](=O)[O-])c1 |
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| InChI | InChI=1S/C26H31N3O7S/c1-4-36-26(31)23-18-9-5-6-10-19(18)25(30)28(21-12-8-7-11-20(21)27-37(3,34)35)24(23)17-14-13-16(2)22(15-17)29(32)33/h5-6,9-10,13-15,20-21,23-24,27H,4,7-8,11-12H2,1-3H3 |
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| InChIKey | OJRPTBXYNDGADO-UHFFFAOYSA-N |
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| XLogP | 3.61 |
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| TPSA | 135.92 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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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 | 529.62 |
| LogP ≤ 5 | 3.61 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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 ethyl 2-[2-(methanesulfonamido)cyclohexyl]-3-(4-methyl-3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The IUPAC name of ethyl 2-[2-(methanesulfonamido)cyclohexyl]-3-(4-methyl-3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (CID 59478813) is ethyl 2-[2-(methanesulfonamido)cyclohexyl]-3-(4-methyl-3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-(methanesulfonamido)cyclohexyl]-3-(4-methyl-3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The canonical SMILES for ethyl 2-[2-(methanesulfonamido)cyclohexyl]-3-(4-methyl-3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is CCOC(=O)C1c2ccccc2C(=O)N(C2CCCCC2NS(C)(=O)=O)C1c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-[2-(methanesulfonamido)cyclohexyl]-3-(4-methyl-3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The InChIKey is OJRPTBXYNDGADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O7S/c1-4-36-26(31)23-18-9-5-6-10-19(18)25(30)28(21-12-8-7-11-20(21)27-37(3,34)35)24(23)17-14-13-16(2)22(15-17)29(32)33/h5-6,9-10,13-15,20-21,23-24,27H,4,7-8,11-12H2,1-3H3.
What are the key properties of ethyl 2-[2-(methanesulfonamido)cyclohexyl]-3-(4-methyl-3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
ethyl 2-[2-(methanesulfonamido)cyclohexyl]-3-(4-methyl-3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate has a molecular weight of 529.62 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(methanesulfonamido)cyclohexyl]-3-(4-methyl-3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is sourced from PubChem (CID 59478813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).