About N-(2-methylpropyl)-4-(1-methylsulfonylpiperidine-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
N-(2-methylpropyl)-4-(1-methylsulfonylpiperidine-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (PubChem CID 118724653) has the molecular formula C25H31F3N2O5S2
and a molecular weight of 560.66 g/mol. Its IUPAC name is N-(2-methylpropyl)-4-(1-methylsulfonylpiperidine-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.
Molecular Properties
| Compound Name | N-(2-methylpropyl)-4-(1-methylsulfonylpiperidine-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide |
|---|
| PubChem CID | 118724653 |
|---|
| Molecular Formula | C25H31F3N2O5S2 |
|---|
| Molecular Weight | 560.66 g/mol |
|---|
| Exact Mass | 560.16 |
|---|
| IUPAC Name | N-(2-methylpropyl)-4-(1-methylsulfonylpiperidine-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide |
|---|
| SMILES | CC(C)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(C(=O)C2CCN(S(C)(=O)=O)CC2)cc1 |
|---|
| InChI | InChI=1S/C25H31F3N2O5S2/c1-18(2)16-30(17-21-6-4-5-7-23(21)25(26,27)28)37(34,35)22-10-8-19(9-11-22)24(31)20-12-14-29(15-13-20)36(3,32)33/h4-11,18,20H,12-17H2,1-3H3 |
|---|
| InChIKey | QTNSACOZGPTAER-UHFFFAOYSA-N |
|---|
| XLogP | 4.41 |
|---|
| TPSA | 91.83 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 560.66 |
| LogP ≤ 5 | 4.41 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze N-(2-methylpropyl)-4-(1-methylsulfonylpiperidine-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]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-(2-methylpropyl)-4-(1-methylsulfonylpiperidine-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of N-(2-methylpropyl)-4-(1-methylsulfonylpiperidine-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (CID 118724653) is N-(2-methylpropyl)-4-(1-methylsulfonylpiperidine-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for N-(2-methylpropyl)-4-(1-methylsulfonylpiperidine-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for N-(2-methylpropyl)-4-(1-methylsulfonylpiperidine-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is CC(C)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(C(=O)C2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of N-(2-methylpropyl)-4-(1-methylsulfonylpiperidine-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is QTNSACOZGPTAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O5S2/c1-18(2)16-30(17-21-6-4-5-7-23(21)25(26,27)28)37(34,35)22-10-8-19(9-11-22)24(31)20-12-14-29(15-13-20)36(3,32)33/h4-11,18,20H,12-17H2,1-3H3.
What are the key properties of N-(2-methylpropyl)-4-(1-methylsulfonylpiperidine-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
N-(2-methylpropyl)-4-(1-methylsulfonylpiperidine-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 560.66 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-4-(1-methylsulfonylpiperidine-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 118724653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).