About methyl 3-[[7-bromo-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(1-cyclobutylpiperidin-4-yl)oxybenzoate
methyl 3-[[7-bromo-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(1-cyclobutylpiperidin-4-yl)oxybenzoate (PubChem CID 168991056) has the molecular formula C34H36BrFN4O6S
and a molecular weight of 727.65 g/mol. Its IUPAC name is methyl 3-[[7-bromo-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(1-cyclobutylpiperidin-4-yl)oxybenzoate.
Molecular Properties
| Compound Name | methyl 3-[[7-bromo-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(1-cyclobutylpiperidin-4-yl)oxybenzoate |
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| PubChem CID | 168991056 |
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| Molecular Formula | C34H36BrFN4O6S |
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| Molecular Weight | 727.65 g/mol |
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| Exact Mass | 726.15 |
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| IUPAC Name | methyl 3-[[7-bromo-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(1-cyclobutylpiperidin-4-yl)oxybenzoate |
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| SMILES | COC(=O)c1cc(Nc2c(S(=O)(=O)NCc3ccc(OC)cc3)cnc3cc(Br)cc(F)c23)cc(OC2CCN(C3CCC3)CC2)c1 |
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| InChI | InChI=1S/C34H36BrFN4O6S/c1-44-26-8-6-21(7-9-26)19-38-47(42,43)31-20-37-30-17-23(35)16-29(36)32(30)33(31)39-24-14-22(34(41)45-2)15-28(18-24)46-27-10-12-40(13-11-27)25-4-3-5-25/h6-9,14-18,20,25,27,38H,3-5,10-13,19H2,1-2H3,(H,37,39) |
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| InChIKey | WWTLCAIUMNHVAR-UHFFFAOYSA-N |
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| XLogP | 6.55 |
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| TPSA | 119.09 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 727.65 |
| LogP ≤ 5 | 6.55 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of methyl 3-[[7-bromo-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(1-cyclobutylpiperidin-4-yl)oxybenzoate?
The IUPAC name of methyl 3-[[7-bromo-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(1-cyclobutylpiperidin-4-yl)oxybenzoate (CID 168991056) is methyl 3-[[7-bromo-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(1-cyclobutylpiperidin-4-yl)oxybenzoate.
What is the SMILES notation for methyl 3-[[7-bromo-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(1-cyclobutylpiperidin-4-yl)oxybenzoate?
The canonical SMILES for methyl 3-[[7-bromo-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(1-cyclobutylpiperidin-4-yl)oxybenzoate is COC(=O)c1cc(Nc2c(S(=O)(=O)NCc3ccc(OC)cc3)cnc3cc(Br)cc(F)c23)cc(OC2CCN(C3CCC3)CC2)c1.
What is the InChIKey of methyl 3-[[7-bromo-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(1-cyclobutylpiperidin-4-yl)oxybenzoate?
The InChIKey is WWTLCAIUMNHVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36BrFN4O6S/c1-44-26-8-6-21(7-9-26)19-38-47(42,43)31-20-37-30-17-23(35)16-29(36)32(30)33(31)39-24-14-22(34(41)45-2)15-28(18-24)46-27-10-12-40(13-11-27)25-4-3-5-25/h6-9,14-18,20,25,27,38H,3-5,10-13,19H2,1-2H3,(H,37,39).
What are the key properties of methyl 3-[[7-bromo-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(1-cyclobutylpiperidin-4-yl)oxybenzoate?
methyl 3-[[7-bromo-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(1-cyclobutylpiperidin-4-yl)oxybenzoate has a molecular weight of 727.65 g/mol, XLogP of 6.55, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[7-bromo-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(1-cyclobutylpiperidin-4-yl)oxybenzoate is sourced from PubChem (CID 168991056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).