About N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide
N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 57493725) has the molecular formula C29H28ClF3N4O4S
and a molecular weight of 621.08 g/mol. Its IUPAC name is N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide.
Molecular Properties
| Compound Name | N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide |
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| PubChem CID | 57493725 |
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| Molecular Formula | C29H28ClF3N4O4S |
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| Molecular Weight | 621.08 g/mol |
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| Exact Mass | 620.15 |
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| IUPAC Name | N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide |
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| SMILES | CN1CCC(COc2cc(COc3nc4ccccc4nc3NS(=O)(=O)c3ccccc3C(F)(F)F)ccc2Cl)CC1 |
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| InChI | InChI=1S/C29H28ClF3N4O4S/c1-37-14-12-19(13-15-37)17-40-25-16-20(10-11-22(25)30)18-41-28-27(34-23-7-3-4-8-24(23)35-28)36-42(38,39)26-9-5-2-6-21(26)29(31,32)33/h2-11,16,19H,12-15,17-18H2,1H3,(H,34,36) |
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| InChIKey | NWHPVJALWXCWNX-UHFFFAOYSA-N |
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| XLogP | 6.40 |
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| TPSA | 93.65 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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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 | 621.08 |
| LogP ≤ 5 | 6.40 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 57493725) is N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide is CN1CCC(COc2cc(COc3nc4ccccc4nc3NS(=O)(=O)c3ccccc3C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is NWHPVJALWXCWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N4O4S/c1-37-14-12-19(13-15-37)17-40-25-16-20(10-11-22(25)30)18-41-28-27(34-23-7-3-4-8-24(23)35-28)36-42(38,39)26-9-5-2-6-21(26)29(31,32)33/h2-11,16,19H,12-15,17-18H2,1H3,(H,34,36).
What are the key properties of N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 621.08 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 57493725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).