About 2-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide
2-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide (PubChem CID 67071565) has the molecular formula C32H35F2N3O5S
and a molecular weight of 611.71 g/mol. Its IUPAC name is 2-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide.
Molecular Properties
| Compound Name | 2-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide |
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| PubChem CID | 67071565 |
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| Molecular Formula | C32H35F2N3O5S |
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| Molecular Weight | 611.71 g/mol |
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| Exact Mass | 611.23 |
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| IUPAC Name | 2-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide |
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| SMILES | COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(C)ccc4F)cc3F)ccnc2cc1OCCCN1CCCC(C)C1 |
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| InChI | InChI=1S/C32H35F2N3O5S/c1-21-7-9-25(33)32(16-21)43(38,39)36-23-8-10-29(26(34)17-23)42-28-11-12-35-27-19-31(30(40-3)18-24(27)28)41-15-5-14-37-13-4-6-22(2)20-37/h7-12,16-19,22,36H,4-6,13-15,20H2,1-3H3 |
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| InChIKey | FVLSBRUTWHTJHJ-UHFFFAOYSA-N |
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| XLogP | 6.92 |
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| TPSA | 89.99 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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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 | 611.71 |
| LogP ≤ 5 | 6.92 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide?
The IUPAC name of 2-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide (CID 67071565) is 2-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide is COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(C)ccc4F)cc3F)ccnc2cc1OCCCN1CCCC(C)C1.
What is the InChIKey of 2-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide?
The InChIKey is FVLSBRUTWHTJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N3O5S/c1-21-7-9-25(33)32(16-21)43(38,39)36-23-8-10-29(26(34)17-23)42-28-11-12-35-27-19-31(30(40-3)18-24(27)28)41-15-5-14-37-13-4-6-22(2)20-37/h7-12,16-19,22,36H,4-6,13-15,20H2,1-3H3.
What are the key properties of 2-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide?
2-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide has a molecular weight of 611.71 g/mol, XLogP of 6.92, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide is sourced from PubChem (CID 67071565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).