About N-[3-[(1R)-1-hydroxy-2-[[4-[3-(4-hydroxyphenyl)-2-oxoimidazolidin-1-yl]-2-methylbutan-2-yl]amino]ethyl]phenyl]benzenesulfonamide
N-[3-[(1R)-1-hydroxy-2-[[4-[3-(4-hydroxyphenyl)-2-oxoimidazolidin-1-yl]-2-methylbutan-2-yl]amino]ethyl]phenyl]benzenesulfonamide (PubChem CID 11562889) has the molecular formula C28H34N4O5S
and a molecular weight of 538.67 g/mol. Its IUPAC name is N-[3-[(1R)-1-hydroxy-2-[[4-[3-(4-hydroxyphenyl)-2-oxoimidazolidin-1-yl]-2-methylbutan-2-yl]amino]ethyl]phenyl]benzenesulfonamide.
Molecular Properties
| Compound Name | N-[3-[(1R)-1-hydroxy-2-[[4-[3-(4-hydroxyphenyl)-2-oxoimidazolidin-1-yl]-2-methylbutan-2-yl]amino]ethyl]phenyl]benzenesulfonamide |
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| PubChem CID | 11562889 |
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| Molecular Formula | C28H34N4O5S |
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| Molecular Weight | 538.67 g/mol |
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| Exact Mass | 538.22 |
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| IUPAC Name | N-[3-[(1R)-1-hydroxy-2-[[4-[3-(4-hydroxyphenyl)-2-oxoimidazolidin-1-yl]-2-methylbutan-2-yl]amino]ethyl]phenyl]benzenesulfonamide |
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| SMILES | CC(C)(CCN1CCN(c2ccc(O)cc2)C1=O)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1 |
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| InChI | InChI=1S/C28H34N4O5S/c1-28(2,15-16-31-17-18-32(27(31)35)23-11-13-24(33)14-12-23)29-20-26(34)21-7-6-8-22(19-21)30-38(36,37)25-9-4-3-5-10-25/h3-14,19,26,29-30,33-34H,15-18,20H2,1-2H3/t26-/m0/s1 |
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| InChIKey | LOCXSYRGXVAIKR-SANMLTNESA-N |
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| XLogP | 3.93 |
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| TPSA | 122.21 Ų |
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| H-Bond Donors | 4 |
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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 | 538.67 |
| LogP ≤ 5 | 3.93 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[(1R)-1-hydroxy-2-[[4-[3-(4-hydroxyphenyl)-2-oxoimidazolidin-1-yl]-2-methylbutan-2-yl]amino]ethyl]phenyl]benzenesulfonamide?
The IUPAC name of N-[3-[(1R)-1-hydroxy-2-[[4-[3-(4-hydroxyphenyl)-2-oxoimidazolidin-1-yl]-2-methylbutan-2-yl]amino]ethyl]phenyl]benzenesulfonamide (CID 11562889) is N-[3-[(1R)-1-hydroxy-2-[[4-[3-(4-hydroxyphenyl)-2-oxoimidazolidin-1-yl]-2-methylbutan-2-yl]amino]ethyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[(1R)-1-hydroxy-2-[[4-[3-(4-hydroxyphenyl)-2-oxoimidazolidin-1-yl]-2-methylbutan-2-yl]amino]ethyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[3-[(1R)-1-hydroxy-2-[[4-[3-(4-hydroxyphenyl)-2-oxoimidazolidin-1-yl]-2-methylbutan-2-yl]amino]ethyl]phenyl]benzenesulfonamide is CC(C)(CCN1CCN(c2ccc(O)cc2)C1=O)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of N-[3-[(1R)-1-hydroxy-2-[[4-[3-(4-hydroxyphenyl)-2-oxoimidazolidin-1-yl]-2-methylbutan-2-yl]amino]ethyl]phenyl]benzenesulfonamide?
The InChIKey is LOCXSYRGXVAIKR-SANMLTNESA-N. The full InChI is InChI=1S/C28H34N4O5S/c1-28(2,15-16-31-17-18-32(27(31)35)23-11-13-24(33)14-12-23)29-20-26(34)21-7-6-8-22(19-21)30-38(36,37)25-9-4-3-5-10-25/h3-14,19,26,29-30,33-34H,15-18,20H2,1-2H3/t26-/m0/s1.
What are the key properties of N-[3-[(1R)-1-hydroxy-2-[[4-[3-(4-hydroxyphenyl)-2-oxoimidazolidin-1-yl]-2-methylbutan-2-yl]amino]ethyl]phenyl]benzenesulfonamide?
N-[3-[(1R)-1-hydroxy-2-[[4-[3-(4-hydroxyphenyl)-2-oxoimidazolidin-1-yl]-2-methylbutan-2-yl]amino]ethyl]phenyl]benzenesulfonamide has a molecular weight of 538.67 g/mol, XLogP of 3.93, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R)-1-hydroxy-2-[[4-[3-(4-hydroxyphenyl)-2-oxoimidazolidin-1-yl]-2-methylbutan-2-yl]amino]ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 11562889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).