About 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-phenoxybenzamide;hydrochloride
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-phenoxybenzamide;hydrochloride (PubChem CID 42639809) has the molecular formula C30H31ClN2O5S
and a molecular weight of 567.11 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-phenoxybenzamide;hydrochloride.
Molecular Properties
| Compound Name | 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-phenoxybenzamide;hydrochloride |
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| PubChem CID | 42639809 |
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| Molecular Formula | C30H31ClN2O5S |
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| Molecular Weight | 567.11 g/mol |
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| Exact Mass | 566.16 |
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| IUPAC Name | 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-phenoxybenzamide;hydrochloride |
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| SMILES | CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1Oc1ccccc1.Cl |
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| InChI | InChI=1S/C30H30N2O5S.ClH/c1-38(35,36)32-30(34)27-17-16-25(20-29(27)37-26-10-6-3-7-11-26)23-14-12-22(13-15-23)18-19-31-21-28(33)24-8-4-2-5-9-24;/h2-17,20,28,31,33H,18-19,21H2,1H3,(H,32,34);1H/t28-;/m0./s1 |
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| InChIKey | CLVFKLZXDQEISU-JCOPYZAKSA-N |
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| XLogP | 5.12 |
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| TPSA | 104.73 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 567.11 |
| LogP ≤ 5 | 5.12 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-phenoxybenzamide;hydrochloride?
The IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-phenoxybenzamide;hydrochloride (CID 42639809) is 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-phenoxybenzamide;hydrochloride.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-phenoxybenzamide;hydrochloride?
The canonical SMILES for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-phenoxybenzamide;hydrochloride is CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1Oc1ccccc1.Cl.
What is the InChIKey of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-phenoxybenzamide;hydrochloride?
The InChIKey is CLVFKLZXDQEISU-JCOPYZAKSA-N. The full InChI is InChI=1S/C30H30N2O5S.ClH/c1-38(35,36)32-30(34)27-17-16-25(20-29(27)37-26-10-6-3-7-11-26)23-14-12-22(13-15-23)18-19-31-21-28(33)24-8-4-2-5-9-24;/h2-17,20,28,31,33H,18-19,21H2,1H3,(H,32,34);1H/t28-;/m0./s1.
What are the key properties of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-phenoxybenzamide;hydrochloride?
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-phenoxybenzamide;hydrochloride has a molecular weight of 567.11 g/mol, XLogP of 5.12, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-phenoxybenzamide;hydrochloride is sourced from PubChem (CID 42639809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).