About [4-[(4R)-2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride
[4-[(4R)-2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride (PubChem CID 16750284) has the molecular formula C24H24ClN3O5S
and a molecular weight of 501.99 g/mol. Its IUPAC name is [4-[(4R)-2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride.
Molecular Properties
| Compound Name | [4-[(4R)-2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride |
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| PubChem CID | 16750284 |
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| Molecular Formula | C24H24ClN3O5S |
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| Molecular Weight | 501.99 g/mol |
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| Exact Mass | 501.11 |
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| IUPAC Name | [4-[(4R)-2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride |
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| SMILES | COc1cccc(-c2cccc([C@@]3(c4ccc(OS(C)(=O)=O)cc4)N=C(N)N(C)C3=O)c2)c1.Cl |
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| InChI | InChI=1S/C24H23N3O5S.ClH/c1-27-22(28)24(26-23(27)25,18-10-12-20(13-11-18)32-33(3,29)30)19-8-4-6-16(14-19)17-7-5-9-21(15-17)31-2;/h4-15H,1-3H3,(H2,25,26);1H/t24-;/m1./s1 |
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| InChIKey | FEDXUXGGBVEHJK-GJFSDDNBSA-N |
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| XLogP | 3.15 |
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| TPSA | 111.29 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 501.99 |
| LogP ≤ 5 | 3.15 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[(4R)-2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride?
The IUPAC name of [4-[(4R)-2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride (CID 16750284) is [4-[(4R)-2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride.
What is the SMILES notation for [4-[(4R)-2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride?
The canonical SMILES for [4-[(4R)-2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride is COc1cccc(-c2cccc([C@@]3(c4ccc(OS(C)(=O)=O)cc4)N=C(N)N(C)C3=O)c2)c1.Cl.
What is the InChIKey of [4-[(4R)-2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride?
The InChIKey is FEDXUXGGBVEHJK-GJFSDDNBSA-N. The full InChI is InChI=1S/C24H23N3O5S.ClH/c1-27-22(28)24(26-23(27)25,18-10-12-20(13-11-18)32-33(3,29)30)19-8-4-6-16(14-19)17-7-5-9-21(15-17)31-2;/h4-15H,1-3H3,(H2,25,26);1H/t24-;/m1./s1.
What are the key properties of [4-[(4R)-2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride?
[4-[(4R)-2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride has a molecular weight of 501.99 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4R)-2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride is sourced from PubChem (CID 16750284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).