About N-[5-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]pyrimidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
N-[5-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]pyrimidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 23122545) has the molecular formula C25H26ClF3N4O4S
and a molecular weight of 571.02 g/mol. Its IUPAC name is N-[5-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]pyrimidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.
Molecular Properties
| Compound Name | N-[5-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]pyrimidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide |
|---|
| PubChem CID | 23122545 |
|---|
| Molecular Formula | C25H26ClF3N4O4S |
|---|
| Molecular Weight | 571.02 g/mol |
|---|
| Exact Mass | 570.13 |
|---|
| IUPAC Name | N-[5-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]pyrimidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide |
|---|
| SMILES | CN1CCC(COc2cc(COc3cncnc3NS(=O)(=O)c3ccccc3C(F)(F)F)ccc2Cl)CC1 |
|---|
| InChI | InChI=1S/C25H26ClF3N4O4S/c1-33-10-8-17(9-11-33)14-36-21-12-18(6-7-20(21)26)15-37-22-13-30-16-31-24(22)32-38(34,35)23-5-3-2-4-19(23)25(27,28)29/h2-7,12-13,16-17H,8-11,14-15H2,1H3,(H,30,31,32) |
|---|
| InChIKey | YRSUSCAPZFYOER-UHFFFAOYSA-N |
|---|
| XLogP | 5.25 |
|---|
| TPSA | 93.65 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 571.02 |
| LogP ≤ 5 | 5.25 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze N-[5-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]pyrimidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of N-[5-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]pyrimidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[5-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]pyrimidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 23122545) is N-[5-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]pyrimidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[5-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]pyrimidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[5-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]pyrimidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is CN1CCC(COc2cc(COc3cncnc3NS(=O)(=O)c3ccccc3C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of N-[5-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]pyrimidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is YRSUSCAPZFYOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N4O4S/c1-33-10-8-17(9-11-33)14-36-21-12-18(6-7-20(21)26)15-37-22-13-30-16-31-24(22)32-38(34,35)23-5-3-2-4-19(23)25(27,28)29/h2-7,12-13,16-17H,8-11,14-15H2,1H3,(H,30,31,32).
What are the key properties of N-[5-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]pyrimidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
N-[5-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]pyrimidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 571.02 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]pyrimidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 23122545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).