About 2-cyclopentyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride
2-cyclopentyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride (PubChem CID 42639807) has the molecular formula C29H35ClN2O5S
and a molecular weight of 559.13 g/mol. Its IUPAC name is 2-cyclopentyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride.
Molecular Properties
| Compound Name | 2-cyclopentyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride |
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| PubChem CID | 42639807 |
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| Molecular Formula | C29H35ClN2O5S |
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| Molecular Weight | 559.13 g/mol |
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| Exact Mass | 558.20 |
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| IUPAC Name | 2-cyclopentyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride |
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| SMILES | CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1OC1CCCC1.Cl |
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| InChI | InChI=1S/C29H34N2O5S.ClH/c1-37(34,35)31-29(33)26-16-15-24(19-28(26)36-25-9-5-6-10-25)22-13-11-21(12-14-22)17-18-30-20-27(32)23-7-3-2-4-8-23;/h2-4,7-8,11-16,19,25,27,30,32H,5-6,9-10,17-18,20H2,1H3,(H,31,33);1H/t27-;/m0./s1 |
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| InChIKey | QRNLDGBRAHXXMT-YCBFMBTMSA-N |
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| XLogP | 4.65 |
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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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 559.13 |
| LogP ≤ 5 | 4.65 |
| 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 2-cyclopentyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride?
The IUPAC name of 2-cyclopentyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride (CID 42639807) is 2-cyclopentyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride.
What is the SMILES notation for 2-cyclopentyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride?
The canonical SMILES for 2-cyclopentyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride is CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1OC1CCCC1.Cl.
What is the InChIKey of 2-cyclopentyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride?
The InChIKey is QRNLDGBRAHXXMT-YCBFMBTMSA-N. The full InChI is InChI=1S/C29H34N2O5S.ClH/c1-37(34,35)31-29(33)26-16-15-24(19-28(26)36-25-9-5-6-10-25)22-13-11-21(12-14-22)17-18-30-20-27(32)23-7-3-2-4-8-23;/h2-4,7-8,11-16,19,25,27,30,32H,5-6,9-10,17-18,20H2,1H3,(H,31,33);1H/t27-;/m0./s1.
What are the key properties of 2-cyclopentyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride?
2-cyclopentyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride has a molecular weight of 559.13 g/mol, XLogP of 4.65, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 42639807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).