About (4R,5R)-5-[(S)-[5-(4-chlorophenyl)sulfonylthiophen-2-yl]-hydroxymethyl]-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one
(4R,5R)-5-[(S)-[5-(4-chlorophenyl)sulfonylthiophen-2-yl]-hydroxymethyl]-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one (PubChem CID 10300152) has the molecular formula C23H22ClNO5S2
and a molecular weight of 492.02 g/mol. Its IUPAC name is (4R,5R)-5-[(S)-[5-(4-chlorophenyl)sulfonylthiophen-2-yl]-hydroxymethyl]-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one.
Molecular Properties
| Compound Name | (4R,5R)-5-[(S)-[5-(4-chlorophenyl)sulfonylthiophen-2-yl]-hydroxymethyl]-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one |
|---|
| PubChem CID | 10300152 |
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| Molecular Formula | C23H22ClNO5S2 |
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| Molecular Weight | 492.02 g/mol |
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| Exact Mass | 491.06 |
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| IUPAC Name | (4R,5R)-5-[(S)-[5-(4-chlorophenyl)sulfonylthiophen-2-yl]-hydroxymethyl]-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one |
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| SMILES | COc1ccccc1[C@H]1CC(=O)N(C)[C@H]1[C@H](O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)s1 |
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| InChI | InChI=1S/C23H22ClNO5S2/c1-25-20(26)13-17(16-5-3-4-6-18(16)30-2)22(25)23(27)19-11-12-21(31-19)32(28,29)15-9-7-14(24)8-10-15/h3-12,17,22-23,27H,13H2,1-2H3/t17-,22-,23-/m1/s1 |
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| InChIKey | AOWOTPRAOFUJLY-NLSFWIRASA-N |
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| XLogP | 4.29 |
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| TPSA | 83.91 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 492.02 |
| LogP ≤ 5 | 4.29 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (4R,5R)-5-[(S)-[5-(4-chlorophenyl)sulfonylthiophen-2-yl]-hydroxymethyl]-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one?
The IUPAC name of (4R,5R)-5-[(S)-[5-(4-chlorophenyl)sulfonylthiophen-2-yl]-hydroxymethyl]-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one (CID 10300152) is (4R,5R)-5-[(S)-[5-(4-chlorophenyl)sulfonylthiophen-2-yl]-hydroxymethyl]-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one.
What is the SMILES notation for (4R,5R)-5-[(S)-[5-(4-chlorophenyl)sulfonylthiophen-2-yl]-hydroxymethyl]-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one?
The canonical SMILES for (4R,5R)-5-[(S)-[5-(4-chlorophenyl)sulfonylthiophen-2-yl]-hydroxymethyl]-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one is COc1ccccc1[C@H]1CC(=O)N(C)[C@H]1[C@H](O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)s1.
What is the InChIKey of (4R,5R)-5-[(S)-[5-(4-chlorophenyl)sulfonylthiophen-2-yl]-hydroxymethyl]-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one?
The InChIKey is AOWOTPRAOFUJLY-NLSFWIRASA-N. The full InChI is InChI=1S/C23H22ClNO5S2/c1-25-20(26)13-17(16-5-3-4-6-18(16)30-2)22(25)23(27)19-11-12-21(31-19)32(28,29)15-9-7-14(24)8-10-15/h3-12,17,22-23,27H,13H2,1-2H3/t17-,22-,23-/m1/s1.
What are the key properties of (4R,5R)-5-[(S)-[5-(4-chlorophenyl)sulfonylthiophen-2-yl]-hydroxymethyl]-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one?
(4R,5R)-5-[(S)-[5-(4-chlorophenyl)sulfonylthiophen-2-yl]-hydroxymethyl]-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one has a molecular weight of 492.02 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[(S)-[5-(4-chlorophenyl)sulfonylthiophen-2-yl]-hydroxymethyl]-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one is sourced from PubChem (CID 10300152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).