About (2R)-3-[[(E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-N-(4-sulfamoylphenyl)propanamide
(2R)-3-[[(E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-N-(4-sulfamoylphenyl)propanamide (PubChem CID 68720888) has the molecular formula C25H22ClN7O4S
and a molecular weight of 552.02 g/mol. Its IUPAC name is (2R)-3-[[(E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-N-(4-sulfamoylphenyl)propanamide.
Molecular Properties
| Compound Name | (2R)-3-[[(E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-N-(4-sulfamoylphenyl)propanamide |
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| PubChem CID | 68720888 |
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| Molecular Formula | C25H22ClN7O4S |
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| Molecular Weight | 552.02 g/mol |
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| Exact Mass | 551.11 |
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| IUPAC Name | (2R)-3-[[(E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-N-(4-sulfamoylphenyl)propanamide |
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| SMILES | NS(=O)(=O)c1ccc(NC(=O)[C@@H](CNC(=O)/C=C/c2cc(Cl)ccc2-c2nn[nH]n2)c2ccccc2)cc1 |
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| InChI | InChI=1S/C25H22ClN7O4S/c26-18-7-12-21(24-30-32-33-31-24)17(14-18)6-13-23(34)28-15-22(16-4-2-1-3-5-16)25(35)29-19-8-10-20(11-9-19)38(27,36)37/h1-14,22H,15H2,(H,28,34)(H,29,35)(H2,27,36,37)(H,30,31,32,33)/b13-6+/t22-/m0/s1 |
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| InChIKey | HGRHKQSBBNNNSC-YUWCZGPHSA-N |
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| XLogP | 2.72 |
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| TPSA | 172.82 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 552.02 |
| LogP ≤ 5 | 2.72 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2R)-3-[[(E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-N-(4-sulfamoylphenyl)propanamide?
The IUPAC name of (2R)-3-[[(E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-N-(4-sulfamoylphenyl)propanamide (CID 68720888) is (2R)-3-[[(E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-N-(4-sulfamoylphenyl)propanamide.
What is the SMILES notation for (2R)-3-[[(E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-N-(4-sulfamoylphenyl)propanamide?
The canonical SMILES for (2R)-3-[[(E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-N-(4-sulfamoylphenyl)propanamide is NS(=O)(=O)c1ccc(NC(=O)[C@@H](CNC(=O)/C=C/c2cc(Cl)ccc2-c2nn[nH]n2)c2ccccc2)cc1.
What is the InChIKey of (2R)-3-[[(E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-N-(4-sulfamoylphenyl)propanamide?
The InChIKey is HGRHKQSBBNNNSC-YUWCZGPHSA-N. The full InChI is InChI=1S/C25H22ClN7O4S/c26-18-7-12-21(24-30-32-33-31-24)17(14-18)6-13-23(34)28-15-22(16-4-2-1-3-5-16)25(35)29-19-8-10-20(11-9-19)38(27,36)37/h1-14,22H,15H2,(H,28,34)(H,29,35)(H2,27,36,37)(H,30,31,32,33)/b13-6+/t22-/m0/s1.
What are the key properties of (2R)-3-[[(E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-N-(4-sulfamoylphenyl)propanamide?
(2R)-3-[[(E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-N-(4-sulfamoylphenyl)propanamide has a molecular weight of 552.02 g/mol, XLogP of 2.72, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[(E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-N-(4-sulfamoylphenyl)propanamide is sourced from PubChem (CID 68720888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).