About 4-[4-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
4-[4-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (PubChem CID 46890767) has the molecular formula C30H40N4O6S
and a molecular weight of 584.74 g/mol. Its IUPAC name is 4-[4-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.
Molecular Properties
| Compound Name | 4-[4-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide |
|---|
| PubChem CID | 46890767 |
|---|
| Molecular Formula | C30H40N4O6S |
|---|
| Molecular Weight | 584.74 g/mol |
|---|
| Exact Mass | 584.27 |
|---|
| IUPAC Name | 4-[4-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide |
|---|
| SMILES | Cc1ccc(N2CCN(C(=O)C3CCN(c4ccc(S(=O)(=O)C5(C(=O)NO)CCOCC5)cc4)CC3)CC2)c(C)c1 |
|---|
| InChI | InChI=1S/C30H40N4O6S/c1-22-3-8-27(23(2)21-22)33-15-17-34(18-16-33)28(35)24-9-13-32(14-10-24)25-4-6-26(7-5-25)41(38,39)30(29(36)31-37)11-19-40-20-12-30/h3-8,21,24,37H,9-20H2,1-2H3,(H,31,36) |
|---|
| InChIKey | FPRHOXXDKHGHSY-UHFFFAOYSA-N |
|---|
| XLogP | 2.70 |
|---|
| TPSA | 119.49 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 584.74 |
| LogP ≤ 5 | 2.70 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze 4-[4-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide 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 4-[4-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The IUPAC name of 4-[4-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (CID 46890767) is 4-[4-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.
What is the SMILES notation for 4-[4-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The canonical SMILES for 4-[4-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is Cc1ccc(N2CCN(C(=O)C3CCN(c4ccc(S(=O)(=O)C5(C(=O)NO)CCOCC5)cc4)CC3)CC2)c(C)c1.
What is the InChIKey of 4-[4-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The InChIKey is FPRHOXXDKHGHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O6S/c1-22-3-8-27(23(2)21-22)33-15-17-34(18-16-33)28(35)24-9-13-32(14-10-24)25-4-6-26(7-5-25)41(38,39)30(29(36)31-37)11-19-40-20-12-30/h3-8,21,24,37H,9-20H2,1-2H3,(H,31,36).
What are the key properties of 4-[4-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
4-[4-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide has a molecular weight of 584.74 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is sourced from PubChem (CID 46890767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).