About 3-[1-(4-chlorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
3-[1-(4-chlorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one (PubChem CID 69138842) has the molecular formula C22H18ClN5O4S
and a molecular weight of 483.94 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one.
Molecular Properties
| Compound Name | 3-[1-(4-chlorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one |
|---|
| PubChem CID | 69138842 |
|---|
| Molecular Formula | C22H18ClN5O4S |
|---|
| Molecular Weight | 483.94 g/mol |
|---|
| Exact Mass | 483.08 |
|---|
| IUPAC Name | 3-[1-(4-chlorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one |
|---|
| SMILES | O=C(C=C(O)c1cn(S(=O)(=O)c2ccc(Cl)cc2)cc1CCc1ccccc1)c1nn[nH]n1 |
|---|
| InChI | InChI=1S/C22H18ClN5O4S/c23-17-8-10-18(11-9-17)33(31,32)28-13-16(7-6-15-4-2-1-3-5-15)19(14-28)20(29)12-21(30)22-24-26-27-25-22/h1-5,8-14,29H,6-7H2,(H,24,25,26,27) |
|---|
| InChIKey | HQDULBCKQQUETA-UHFFFAOYSA-N |
|---|
| XLogP | 3.46 |
|---|
| TPSA | 130.83 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 33 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 483.94 |
| LogP ≤ 5 | 3.46 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze 3-[1-(4-chlorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one 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 3-[1-(4-chlorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The IUPAC name of 3-[1-(4-chlorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one (CID 69138842) is 3-[1-(4-chlorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[1-(4-chlorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-[1-(4-chlorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one is O=C(C=C(O)c1cn(S(=O)(=O)c2ccc(Cl)cc2)cc1CCc1ccccc1)c1nn[nH]n1.
What is the InChIKey of 3-[1-(4-chlorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The InChIKey is HQDULBCKQQUETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O4S/c23-17-8-10-18(11-9-17)33(31,32)28-13-16(7-6-15-4-2-1-3-5-15)19(14-28)20(29)12-21(30)22-24-26-27-25-22/h1-5,8-14,29H,6-7H2,(H,24,25,26,27).
What are the key properties of 3-[1-(4-chlorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
3-[1-(4-chlorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one has a molecular weight of 483.94 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69138842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).