About N-[3-fluoro-4-[6-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(trifluoromethyl)benzenesulfonamide
N-[3-fluoro-4-[6-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 67071376) has the molecular formula C30H30F4N4O4S
and a molecular weight of 618.65 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(trifluoromethyl)benzenesulfonamide.
Molecular Properties
| Compound Name | N-[3-fluoro-4-[6-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(trifluoromethyl)benzenesulfonamide |
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| PubChem CID | 67071376 |
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| Molecular Formula | C30H30F4N4O4S |
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| Molecular Weight | 618.65 g/mol |
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| Exact Mass | 618.19 |
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| IUPAC Name | N-[3-fluoro-4-[6-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(trifluoromethyl)benzenesulfonamide |
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| SMILES | CN1CCN(CCCOc2ccc3nccc(Oc4ccc(NS(=O)(=O)c5ccccc5C(F)(F)F)cc4F)c3c2)CC1 |
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| InChI | InChI=1S/C30H30F4N4O4S/c1-37-14-16-38(17-15-37)13-4-18-41-22-8-9-26-23(20-22)27(11-12-35-26)42-28-10-7-21(19-25(28)31)36-43(39,40)29-6-3-2-5-24(29)30(32,33)34/h2-3,5-12,19-20,36H,4,13-18H2,1H3 |
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| InChIKey | ORYKUWTYMIBZGL-UHFFFAOYSA-N |
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| XLogP | 6.00 |
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| TPSA | 84.00 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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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 | 618.65 |
| LogP ≤ 5 | 6.00 |
| 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 N-[3-fluoro-4-[6-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-fluoro-4-[6-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(trifluoromethyl)benzenesulfonamide (CID 67071376) is N-[3-fluoro-4-[6-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-fluoro-4-[6-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-fluoro-4-[6-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(trifluoromethyl)benzenesulfonamide is CN1CCN(CCCOc2ccc3nccc(Oc4ccc(NS(=O)(=O)c5ccccc5C(F)(F)F)cc4F)c3c2)CC1.
What is the InChIKey of N-[3-fluoro-4-[6-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ORYKUWTYMIBZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F4N4O4S/c1-37-14-16-38(17-15-37)13-4-18-41-22-8-9-26-23(20-22)27(11-12-35-26)42-28-10-7-21(19-25(28)31)36-43(39,40)29-6-3-2-5-24(29)30(32,33)34/h2-3,5-12,19-20,36H,4,13-18H2,1H3.
What are the key properties of N-[3-fluoro-4-[6-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(trifluoromethyl)benzenesulfonamide?
N-[3-fluoro-4-[6-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 618.65 g/mol, XLogP of 6.00, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[6-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 67071376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).