About [4-[4-[2-[benzyl-[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenyl] butanoate
[4-[4-[2-[benzyl-[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenyl] butanoate (PubChem CID 90894634) has the molecular formula C32H33ClN2O5S
and a molecular weight of 593.14 g/mol. Its IUPAC name is [4-[4-[2-[benzyl-[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenyl] butanoate.
Molecular Properties
| Compound Name | [4-[4-[2-[benzyl-[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenyl] butanoate |
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| PubChem CID | 90894634 |
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| Molecular Formula | C32H33ClN2O5S |
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| Molecular Weight | 593.14 g/mol |
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| Exact Mass | 592.18 |
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| IUPAC Name | [4-[4-[2-[benzyl-[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenyl] butanoate |
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| SMILES | CCCC(=O)Oc1ccc(S(=O)(=O)c2ccc(CCN(Cc3ccccc3)CC(O)c3ccc(Cl)nc3)cc2)cc1 |
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| InChI | InChI=1S/C32H33ClN2O5S/c1-2-6-32(37)40-27-12-16-29(17-13-27)41(38,39)28-14-9-24(10-15-28)19-20-35(22-25-7-4-3-5-8-25)23-30(36)26-11-18-31(33)34-21-26/h3-5,7-18,21,30,36H,2,6,19-20,22-23H2,1H3 |
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| InChIKey | LUOHIASDLCGUEJ-UHFFFAOYSA-N |
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| XLogP | 6.05 |
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| TPSA | 96.80 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 593.14 |
| LogP ≤ 5 | 6.05 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[4-[2-[benzyl-[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenyl] butanoate?
The IUPAC name of [4-[4-[2-[benzyl-[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenyl] butanoate (CID 90894634) is [4-[4-[2-[benzyl-[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenyl] butanoate.
What is the SMILES notation for [4-[4-[2-[benzyl-[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenyl] butanoate?
The canonical SMILES for [4-[4-[2-[benzyl-[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenyl] butanoate is CCCC(=O)Oc1ccc(S(=O)(=O)c2ccc(CCN(Cc3ccccc3)CC(O)c3ccc(Cl)nc3)cc2)cc1.
What is the InChIKey of [4-[4-[2-[benzyl-[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenyl] butanoate?
The InChIKey is LUOHIASDLCGUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN2O5S/c1-2-6-32(37)40-27-12-16-29(17-13-27)41(38,39)28-14-9-24(10-15-28)19-20-35(22-25-7-4-3-5-8-25)23-30(36)26-11-18-31(33)34-21-26/h3-5,7-18,21,30,36H,2,6,19-20,22-23H2,1H3.
What are the key properties of [4-[4-[2-[benzyl-[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenyl] butanoate?
[4-[4-[2-[benzyl-[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenyl] butanoate has a molecular weight of 593.14 g/mol, XLogP of 6.05, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-[benzyl-[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenyl] butanoate is sourced from PubChem (CID 90894634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).