About N-[[(2R)-4-methylmorpholin-2-yl]methyl]-3-(4-methylsulfonylphenoxy)-N-[3-(4-methylsulfonylphenoxy)propyl]propan-1-amine
N-[[(2R)-4-methylmorpholin-2-yl]methyl]-3-(4-methylsulfonylphenoxy)-N-[3-(4-methylsulfonylphenoxy)propyl]propan-1-amine (PubChem CID 98358896) has the molecular formula C26H38N2O7S2
and a molecular weight of 554.73 g/mol. Its IUPAC name is N-[[(2R)-4-methylmorpholin-2-yl]methyl]-3-(4-methylsulfonylphenoxy)-N-[3-(4-methylsulfonylphenoxy)propyl]propan-1-amine.
Molecular Properties
| Compound Name | N-[[(2R)-4-methylmorpholin-2-yl]methyl]-3-(4-methylsulfonylphenoxy)-N-[3-(4-methylsulfonylphenoxy)propyl]propan-1-amine |
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| PubChem CID | 98358896 |
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| Molecular Formula | C26H38N2O7S2 |
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| Molecular Weight | 554.73 g/mol |
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| Exact Mass | 554.21 |
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| IUPAC Name | N-[[(2R)-4-methylmorpholin-2-yl]methyl]-3-(4-methylsulfonylphenoxy)-N-[3-(4-methylsulfonylphenoxy)propyl]propan-1-amine |
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| SMILES | CN1CCO[C@@H](CN(CCCOc2ccc(S(C)(=O)=O)cc2)CCCOc2ccc(S(C)(=O)=O)cc2)C1 |
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| InChI | InChI=1S/C26H38N2O7S2/c1-27-16-19-35-24(20-27)21-28(14-4-17-33-22-6-10-25(11-7-22)36(2,29)30)15-5-18-34-23-8-12-26(13-9-23)37(3,31)32/h6-13,24H,4-5,14-21H2,1-3H3/t24-/m1/s1 |
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| InChIKey | AVKCEKLLJQSDIF-XMMPIXPASA-N |
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| XLogP | 2.36 |
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| TPSA | 102.45 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 554.73 |
| LogP ≤ 5 | 2.36 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[(2R)-4-methylmorpholin-2-yl]methyl]-3-(4-methylsulfonylphenoxy)-N-[3-(4-methylsulfonylphenoxy)propyl]propan-1-amine?
The IUPAC name of N-[[(2R)-4-methylmorpholin-2-yl]methyl]-3-(4-methylsulfonylphenoxy)-N-[3-(4-methylsulfonylphenoxy)propyl]propan-1-amine (CID 98358896) is N-[[(2R)-4-methylmorpholin-2-yl]methyl]-3-(4-methylsulfonylphenoxy)-N-[3-(4-methylsulfonylphenoxy)propyl]propan-1-amine.
What is the SMILES notation for N-[[(2R)-4-methylmorpholin-2-yl]methyl]-3-(4-methylsulfonylphenoxy)-N-[3-(4-methylsulfonylphenoxy)propyl]propan-1-amine?
The canonical SMILES for N-[[(2R)-4-methylmorpholin-2-yl]methyl]-3-(4-methylsulfonylphenoxy)-N-[3-(4-methylsulfonylphenoxy)propyl]propan-1-amine is CN1CCO[C@@H](CN(CCCOc2ccc(S(C)(=O)=O)cc2)CCCOc2ccc(S(C)(=O)=O)cc2)C1.
What is the InChIKey of N-[[(2R)-4-methylmorpholin-2-yl]methyl]-3-(4-methylsulfonylphenoxy)-N-[3-(4-methylsulfonylphenoxy)propyl]propan-1-amine?
The InChIKey is AVKCEKLLJQSDIF-XMMPIXPASA-N. The full InChI is InChI=1S/C26H38N2O7S2/c1-27-16-19-35-24(20-27)21-28(14-4-17-33-22-6-10-25(11-7-22)36(2,29)30)15-5-18-34-23-8-12-26(13-9-23)37(3,31)32/h6-13,24H,4-5,14-21H2,1-3H3/t24-/m1/s1.
What are the key properties of N-[[(2R)-4-methylmorpholin-2-yl]methyl]-3-(4-methylsulfonylphenoxy)-N-[3-(4-methylsulfonylphenoxy)propyl]propan-1-amine?
N-[[(2R)-4-methylmorpholin-2-yl]methyl]-3-(4-methylsulfonylphenoxy)-N-[3-(4-methylsulfonylphenoxy)propyl]propan-1-amine has a molecular weight of 554.73 g/mol, XLogP of 2.36, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-4-methylmorpholin-2-yl]methyl]-3-(4-methylsulfonylphenoxy)-N-[3-(4-methylsulfonylphenoxy)propyl]propan-1-amine is sourced from PubChem (CID 98358896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).