About (5S)-5-[[4-[4-[(4-methoxyphenyl)methoxy]phenoxy]piperidin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione
(5S)-5-[[4-[4-[(4-methoxyphenyl)methoxy]phenoxy]piperidin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione (PubChem CID 71814686) has the molecular formula C24H29N3O7S
and a molecular weight of 503.58 g/mol. Its IUPAC name is (5S)-5-[[4-[4-[(4-methoxyphenyl)methoxy]phenoxy]piperidin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione.
Molecular Properties
| Compound Name | (5S)-5-[[4-[4-[(4-methoxyphenyl)methoxy]phenoxy]piperidin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione |
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| PubChem CID | 71814686 |
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| Molecular Formula | C24H29N3O7S |
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| Molecular Weight | 503.58 g/mol |
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| Exact Mass | 503.17 |
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| IUPAC Name | (5S)-5-[[4-[4-[(4-methoxyphenyl)methoxy]phenoxy]piperidin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione |
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| SMILES | COc1ccc(COc2ccc(OC3CCN(S(=O)(=O)C[C@@]4(C)NC(=O)NC4=O)CC3)cc2)cc1 |
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| InChI | InChI=1S/C24H29N3O7S/c1-24(22(28)25-23(29)26-24)16-35(30,31)27-13-11-21(12-14-27)34-20-9-7-19(8-10-20)33-15-17-3-5-18(32-2)6-4-17/h3-10,21H,11-16H2,1-2H3,(H2,25,26,28,29)/t24-/m1/s1 |
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| InChIKey | KOMMTFBIYYINQN-XMMPIXPASA-N |
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| XLogP | 2.05 |
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| TPSA | 123.27 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 503.58 |
| LogP ≤ 5 | 2.05 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydantoin', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5S)-5-[[4-[4-[(4-methoxyphenyl)methoxy]phenoxy]piperidin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[[4-[4-[(4-methoxyphenyl)methoxy]phenoxy]piperidin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione (CID 71814686) is (5S)-5-[[4-[4-[(4-methoxyphenyl)methoxy]phenoxy]piperidin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[[4-[4-[(4-methoxyphenyl)methoxy]phenoxy]piperidin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[[4-[4-[(4-methoxyphenyl)methoxy]phenoxy]piperidin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione is COc1ccc(COc2ccc(OC3CCN(S(=O)(=O)C[C@@]4(C)NC(=O)NC4=O)CC3)cc2)cc1.
What is the InChIKey of (5S)-5-[[4-[4-[(4-methoxyphenyl)methoxy]phenoxy]piperidin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is KOMMTFBIYYINQN-XMMPIXPASA-N. The full InChI is InChI=1S/C24H29N3O7S/c1-24(22(28)25-23(29)26-24)16-35(30,31)27-13-11-21(12-14-27)34-20-9-7-19(8-10-20)33-15-17-3-5-18(32-2)6-4-17/h3-10,21H,11-16H2,1-2H3,(H2,25,26,28,29)/t24-/m1/s1.
What are the key properties of (5S)-5-[[4-[4-[(4-methoxyphenyl)methoxy]phenoxy]piperidin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione?
(5S)-5-[[4-[4-[(4-methoxyphenyl)methoxy]phenoxy]piperidin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 503.58 g/mol, XLogP of 2.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[4-[4-[(4-methoxyphenyl)methoxy]phenoxy]piperidin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 71814686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).