About 1-(benzenesulfinyl)piperidin-4-amine;methyl 2-formyl-4-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]benzoate
1-(benzenesulfinyl)piperidin-4-amine;methyl 2-formyl-4-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]benzoate (PubChem CID 178004312) has the molecular formula C32H46N4O4S
and a molecular weight of 582.81 g/mol. Its IUPAC name is 1-(benzenesulfinyl)piperidin-4-amine;methyl 2-formyl-4-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]benzoate.
Molecular Properties
| Compound Name | 1-(benzenesulfinyl)piperidin-4-amine;methyl 2-formyl-4-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]benzoate |
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| PubChem CID | 178004312 |
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| Molecular Formula | C32H46N4O4S |
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| Molecular Weight | 582.81 g/mol |
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| Exact Mass | 582.32 |
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| IUPAC Name | 1-(benzenesulfinyl)piperidin-4-amine;methyl 2-formyl-4-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]benzoate |
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| SMILES | COC(=O)c1ccc(N2CCC(CN3CCC(C)CC3)CC2)cc1C=O.NC1CCN(S(=O)c2ccccc2)CC1 |
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| InChI | InChI=1S/C21H30N2O3.C11H16N2OS/c1-16-5-9-22(10-6-16)14-17-7-11-23(12-8-17)19-3-4-20(21(25)26-2)18(13-19)15-24;12-10-6-8-13(9-7-10)15(14)11-4-2-1-3-5-11/h3-4,13,15-17H,5-12,14H2,1-2H3;1-5,10H,6-9,12H2 |
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| InChIKey | ASJXPCOXHGIEPS-UHFFFAOYSA-N |
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| XLogP | 4.37 |
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| TPSA | 96.18 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 582.81 |
| LogP ≤ 5 | 4.37 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(benzenesulfinyl)piperidin-4-amine;methyl 2-formyl-4-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]benzoate?
The IUPAC name of 1-(benzenesulfinyl)piperidin-4-amine;methyl 2-formyl-4-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]benzoate (CID 178004312) is 1-(benzenesulfinyl)piperidin-4-amine;methyl 2-formyl-4-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]benzoate.
What is the SMILES notation for 1-(benzenesulfinyl)piperidin-4-amine;methyl 2-formyl-4-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]benzoate?
The canonical SMILES for 1-(benzenesulfinyl)piperidin-4-amine;methyl 2-formyl-4-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]benzoate is COC(=O)c1ccc(N2CCC(CN3CCC(C)CC3)CC2)cc1C=O.NC1CCN(S(=O)c2ccccc2)CC1.
What is the InChIKey of 1-(benzenesulfinyl)piperidin-4-amine;methyl 2-formyl-4-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]benzoate?
The InChIKey is ASJXPCOXHGIEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3.C11H16N2OS/c1-16-5-9-22(10-6-16)14-17-7-11-23(12-8-17)19-3-4-20(21(25)26-2)18(13-19)15-24;12-10-6-8-13(9-7-10)15(14)11-4-2-1-3-5-11/h3-4,13,15-17H,5-12,14H2,1-2H3;1-5,10H,6-9,12H2.
What are the key properties of 1-(benzenesulfinyl)piperidin-4-amine;methyl 2-formyl-4-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]benzoate?
1-(benzenesulfinyl)piperidin-4-amine;methyl 2-formyl-4-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]benzoate has a molecular weight of 582.81 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfinyl)piperidin-4-amine;methyl 2-formyl-4-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]benzoate is sourced from PubChem (CID 178004312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).