About N-[[2-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]methyl]methanesulfonamide
N-[[2-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]methyl]methanesulfonamide (PubChem CID 22466855) has the molecular formula C29H31N5O4S
and a molecular weight of 545.67 g/mol. Its IUPAC name is N-[[2-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]methyl]methanesulfonamide.
Molecular Properties
| Compound Name | N-[[2-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]methyl]methanesulfonamide |
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| PubChem CID | 22466855 |
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| Molecular Formula | C29H31N5O4S |
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| Molecular Weight | 545.67 g/mol |
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| Exact Mass | 545.21 |
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| IUPAC Name | N-[[2-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]methyl]methanesulfonamide |
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| SMILES | CC1(c2cccc3ccccc23)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1ccccc1CNS(C)(=O)=O |
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| InChI | InChI=1S/C29H31N5O4S/c1-29(26-14-7-12-22-9-5-6-13-25(22)26)27(35)33(17-8-16-32-18-15-30-21-32)28(36)34(29)20-24-11-4-3-10-23(24)19-31-39(2,37)38/h3-7,9-15,18,21,31H,8,16-17,19-20H2,1-2H3 |
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| InChIKey | ORYMXHUFOAZSNG-UHFFFAOYSA-N |
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| XLogP | 3.86 |
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| TPSA | 104.61 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 545.67 |
| LogP ≤ 5 | 3.86 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydantoin', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[2-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[2-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]methyl]methanesulfonamide (CID 22466855) is N-[[2-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[2-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[2-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]methyl]methanesulfonamide is CC1(c2cccc3ccccc23)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1ccccc1CNS(C)(=O)=O.
What is the InChIKey of N-[[2-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]methyl]methanesulfonamide?
The InChIKey is ORYMXHUFOAZSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4S/c1-29(26-14-7-12-22-9-5-6-13-25(22)26)27(35)33(17-8-16-32-18-15-30-21-32)28(36)34(29)20-24-11-4-3-10-23(24)19-31-39(2,37)38/h3-7,9-15,18,21,31H,8,16-17,19-20H2,1-2H3.
What are the key properties of N-[[2-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]methyl]methanesulfonamide?
N-[[2-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]methyl]methanesulfonamide has a molecular weight of 545.67 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 22466855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).