About N-[2-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]quinolin-3-yl]-2-(trifluoromethyl)benzenesulfonamide
N-[2-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]quinolin-3-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 23122676) has the molecular formula C30H29ClF3N3O4S
and a molecular weight of 620.09 g/mol. Its IUPAC name is N-[2-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]quinolin-3-yl]-2-(trifluoromethyl)benzenesulfonamide.
Molecular Properties
| Compound Name | N-[2-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]quinolin-3-yl]-2-(trifluoromethyl)benzenesulfonamide |
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| PubChem CID | 23122676 |
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| Molecular Formula | C30H29ClF3N3O4S |
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| Molecular Weight | 620.09 g/mol |
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| Exact Mass | 619.15 |
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| IUPAC Name | N-[2-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]quinolin-3-yl]-2-(trifluoromethyl)benzenesulfonamide |
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| SMILES | CN1CCC(COc2cc(COc3nc4ccccc4cc3NS(=O)(=O)c3ccccc3C(F)(F)F)ccc2Cl)CC1 |
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| InChI | InChI=1S/C30H29ClF3N3O4S/c1-37-14-12-20(13-15-37)18-40-27-16-21(10-11-24(27)31)19-41-29-26(17-22-6-2-4-8-25(22)35-29)36-42(38,39)28-9-5-3-7-23(28)30(32,33)34/h2-11,16-17,20,36H,12-15,18-19H2,1H3 |
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| InChIKey | BRGJVDSACNKTMM-UHFFFAOYSA-N |
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| XLogP | 7.01 |
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| TPSA | 80.76 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 620.09 |
| LogP ≤ 5 | 7.01 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]quinolin-3-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]quinolin-3-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 23122676) is N-[2-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]quinolin-3-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]quinolin-3-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]quinolin-3-yl]-2-(trifluoromethyl)benzenesulfonamide is CN1CCC(COc2cc(COc3nc4ccccc4cc3NS(=O)(=O)c3ccccc3C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of N-[2-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]quinolin-3-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is BRGJVDSACNKTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF3N3O4S/c1-37-14-12-20(13-15-37)18-40-27-16-21(10-11-24(27)31)19-41-29-26(17-22-6-2-4-8-25(22)35-29)36-42(38,39)28-9-5-3-7-23(28)30(32,33)34/h2-11,16-17,20,36H,12-15,18-19H2,1H3.
What are the key properties of N-[2-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]quinolin-3-yl]-2-(trifluoromethyl)benzenesulfonamide?
N-[2-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]quinolin-3-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 620.09 g/mol, XLogP of 7.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]quinolin-3-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 23122676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).