About N-cyclooctyl-1-(2,4-dimethylphenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide
N-cyclooctyl-1-(2,4-dimethylphenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide (PubChem CID 20909385) has the molecular formula C25H39N3O4S
and a molecular weight of 477.67 g/mol. Its IUPAC name is N-cyclooctyl-1-(2,4-dimethylphenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide.
Molecular Properties
| Compound Name | N-cyclooctyl-1-(2,4-dimethylphenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide |
| PubChem CID | 20909385 |
| Molecular Formula | C25H39N3O4S |
| Molecular Weight | 477.67 g/mol |
| Exact Mass | 477.27 |
| IUPAC Name | N-cyclooctyl-1-(2,4-dimethylphenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide |
| SMILES | CCCS(=O)(=O)N1CC(=O)N(c2ccc(C)cc2C)C(C)(C(=O)NC2CCCCCCC2)C1 |
| InChI | InChI=1S/C25H39N3O4S/c1-5-15-33(31,32)27-17-23(29)28(22-14-13-19(2)16-20(22)3)25(4,18-27)24(30)26-21-11-9-7-6-8-10-12-21/h13-14,16,21H,5-12,15,17-18H2,1-4H3,(H,26,30) |
| InChIKey | CVOHRRNFSVKFDJ-UHFFFAOYSA-N |
| XLogP | 3.68 |
| TPSA | 86.79 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 33 |
| Complexity | — |
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
| MW ≤ 500 | 477.67 |
| LogP ≤ 5 | 3.68 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of N-cyclooctyl-1-(2,4-dimethylphenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide?
The IUPAC name of N-cyclooctyl-1-(2,4-dimethylphenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide (CID 20909385) is N-cyclooctyl-1-(2,4-dimethylphenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide.
What is the SMILES notation for N-cyclooctyl-1-(2,4-dimethylphenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide?
The canonical SMILES for N-cyclooctyl-1-(2,4-dimethylphenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide is CCCS(=O)(=O)N1CC(=O)N(c2ccc(C)cc2C)C(C)(C(=O)NC2CCCCCCC2)C1.
What is the InChIKey of N-cyclooctyl-1-(2,4-dimethylphenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide?
The InChIKey is CVOHRRNFSVKFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O4S/c1-5-15-33(31,32)27-17-23(29)28(22-14-13-19(2)16-20(22)3)25(4,18-27)24(30)26-21-11-9-7-6-8-10-12-21/h13-14,16,21H,5-12,15,17-18H2,1-4H3,(H,26,30).
What are the key properties of N-cyclooctyl-1-(2,4-dimethylphenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide?
N-cyclooctyl-1-(2,4-dimethylphenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide has a molecular weight of 477.67 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-1-(2,4-dimethylphenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 20909385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).