About (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-(4-sulfamoylphenyl)propanamide
(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-(4-sulfamoylphenyl)propanamide (PubChem CID 59402093) has the molecular formula C25H22ClN7O4S
and a molecular weight of 552.02 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-(4-sulfamoylphenyl)propanamide.
Molecular Properties
| Compound Name | (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-(4-sulfamoylphenyl)propanamide |
|---|
| PubChem CID | 59402093 |
|---|
| Molecular Formula | C25H22ClN7O4S |
|---|
| Molecular Weight | 552.02 g/mol |
|---|
| Exact Mass | 551.11 |
|---|
| IUPAC Name | (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-(4-sulfamoylphenyl)propanamide |
|---|
| SMILES | NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1 |
|---|
| InChI | InChI=1S/C25H22ClN7O4S/c26-19-7-12-23(33-16-28-31-32-33)18(15-19)6-13-24(34)30-22(14-17-4-2-1-3-5-17)25(35)29-20-8-10-21(11-9-20)38(27,36)37/h1-13,15-16,22H,14H2,(H,29,35)(H,30,34)(H2,27,36,37)/b13-6+/t22-/m0/s1 |
|---|
| InChIKey | QUZYFWHSOGZMQF-YUWCZGPHSA-N |
|---|
| XLogP | 2.34 |
|---|
| TPSA | 161.96 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 552.02 |
| LogP ≤ 5 | 2.34 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-(4-sulfamoylphenyl)propanamide 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 (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-(4-sulfamoylphenyl)propanamide?
The IUPAC name of (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-(4-sulfamoylphenyl)propanamide (CID 59402093) is (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-(4-sulfamoylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-(4-sulfamoylphenyl)propanamide?
The canonical SMILES for (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-(4-sulfamoylphenyl)propanamide is NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.
What is the InChIKey of (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-(4-sulfamoylphenyl)propanamide?
The InChIKey is QUZYFWHSOGZMQF-YUWCZGPHSA-N. The full InChI is InChI=1S/C25H22ClN7O4S/c26-19-7-12-23(33-16-28-31-32-33)18(15-19)6-13-24(34)30-22(14-17-4-2-1-3-5-17)25(35)29-20-8-10-21(11-9-20)38(27,36)37/h1-13,15-16,22H,14H2,(H,29,35)(H,30,34)(H2,27,36,37)/b13-6+/t22-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-(4-sulfamoylphenyl)propanamide?
(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-(4-sulfamoylphenyl)propanamide has a molecular weight of 552.02 g/mol, XLogP of 2.34, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-(4-sulfamoylphenyl)propanamide is sourced from PubChem (CID 59402093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).