About N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]-4-isocyanobenzenesulfonamide
N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]-4-isocyanobenzenesulfonamide (PubChem CID 112500050) has the molecular formula C22H23N3O5S
and a molecular weight of 441.51 g/mol. Its IUPAC name is N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]-4-isocyanobenzenesulfonamide.
Molecular Properties
| Compound Name | N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]-4-isocyanobenzenesulfonamide |
|---|
| PubChem CID | 112500050 |
|---|
| Molecular Formula | C22H23N3O5S |
|---|
| Molecular Weight | 441.51 g/mol |
|---|
| Exact Mass | 441.14 |
|---|
| IUPAC Name | N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]-4-isocyanobenzenesulfonamide |
|---|
| SMILES | [C-]#[N+]c1ccc(S(=O)(=O)NCC2CN(C[C@H](O)c3ccc4c(c3C)COC4=O)C2)cc1 |
|---|
| InChI | InChI=1S/C22H23N3O5S/c1-14-18(7-8-19-20(14)13-30-22(19)27)21(26)12-25-10-15(11-25)9-24-31(28,29)17-5-3-16(23-2)4-6-17/h3-8,15,21,24,26H,9-13H2,1H3/t21-/m0/s1 |
|---|
| InChIKey | IGGBBXHLIDODCK-NRFANRHFSA-N |
|---|
| XLogP | 2.16 |
|---|
| TPSA | 100.30 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 31 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 441.51 |
| LogP ≤ 5 | 2.16 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Analyze N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]-4-isocyanobenzenesulfonamide 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-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]-4-isocyanobenzenesulfonamide?
The IUPAC name of N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]-4-isocyanobenzenesulfonamide (CID 112500050) is N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]-4-isocyanobenzenesulfonamide.
What is the SMILES notation for N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]-4-isocyanobenzenesulfonamide?
The canonical SMILES for N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]-4-isocyanobenzenesulfonamide is [C-]#[N+]c1ccc(S(=O)(=O)NCC2CN(C[C@H](O)c3ccc4c(c3C)COC4=O)C2)cc1.
What is the InChIKey of N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]-4-isocyanobenzenesulfonamide?
The InChIKey is IGGBBXHLIDODCK-NRFANRHFSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-14-18(7-8-19-20(14)13-30-22(19)27)21(26)12-25-10-15(11-25)9-24-31(28,29)17-5-3-16(23-2)4-6-17/h3-8,15,21,24,26H,9-13H2,1H3/t21-/m0/s1.
What are the key properties of N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]-4-isocyanobenzenesulfonamide?
N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]-4-isocyanobenzenesulfonamide has a molecular weight of 441.51 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]-4-isocyanobenzenesulfonamide is sourced from PubChem (CID 112500050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).