About N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-2-nitrobenzenesulfonamide
N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-2-nitrobenzenesulfonamide (PubChem CID 11562744) has the molecular formula C27H34N2O5SSi
and a molecular weight of 526.73 g/mol. Its IUPAC name is N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-2-nitrobenzenesulfonamide.
Molecular Properties
| Compound Name | N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-2-nitrobenzenesulfonamide |
|---|
| PubChem CID | 11562744 |
|---|
| Molecular Formula | C27H34N2O5SSi |
|---|
| Molecular Weight | 526.73 g/mol |
|---|
| Exact Mass | 526.20 |
|---|
| IUPAC Name | N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-2-nitrobenzenesulfonamide |
|---|
| SMILES | C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccc2ccccc2c1)NS(=O)(=O)c1ccccc1[N+](=O)[O-] |
|---|
| InChI | InChI=1S/C27H34N2O5SSi/c1-7-25(34-36(5,6)27(2,3)4)23(19-20-16-17-21-12-8-9-13-22(21)18-20)28-35(32,33)26-15-11-10-14-24(26)29(30)31/h7-18,23,25,28H,1,19H2,2-6H3/t23-,25-/m0/s1 |
|---|
| InChIKey | WUKZBXGPJKLOKO-ZCYQVOJMSA-N |
|---|
| XLogP | 6.21 |
|---|
| TPSA | 98.54 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 526.73 |
| LogP ≤ 5 | 6.21 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-2-nitrobenzenesulfonamide 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-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-2-nitrobenzenesulfonamide (CID 11562744) is N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-2-nitrobenzenesulfonamide is C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccc2ccccc2c1)NS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-2-nitrobenzenesulfonamide?
The InChIKey is WUKZBXGPJKLOKO-ZCYQVOJMSA-N. The full InChI is InChI=1S/C27H34N2O5SSi/c1-7-25(34-36(5,6)27(2,3)4)23(19-20-16-17-21-12-8-9-13-22(21)18-20)28-35(32,33)26-15-11-10-14-24(26)29(30)31/h7-18,23,25,28H,1,19H2,2-6H3/t23-,25-/m0/s1.
What are the key properties of N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-2-nitrobenzenesulfonamide?
N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-2-nitrobenzenesulfonamide has a molecular weight of 526.73 g/mol, XLogP of 6.21, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 11562744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).