About 4-[2-(dimethylamino)ethylsulfonyl]-1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]piperazine-2-carbaldehyde
4-[2-(dimethylamino)ethylsulfonyl]-1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]piperazine-2-carbaldehyde (PubChem CID 174404521) has the molecular formula C25H44N4O5S2
and a molecular weight of 544.78 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethylsulfonyl]-1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]piperazine-2-carbaldehyde.
Molecular Properties
| Compound Name | 4-[2-(dimethylamino)ethylsulfonyl]-1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]piperazine-2-carbaldehyde |
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| PubChem CID | 174404521 |
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| Molecular Formula | C25H44N4O5S2 |
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| Molecular Weight | 544.78 g/mol |
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| Exact Mass | 544.28 |
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| IUPAC Name | 4-[2-(dimethylamino)ethylsulfonyl]-1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]piperazine-2-carbaldehyde |
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| SMILES | CCN(CCCCN1CCN(S(=O)(=O)CCN(C)C)CC1C=O)C(C)Cc1ccc(S(C)(=O)=O)cc1 |
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| InChI | InChI=1S/C25H44N4O5S2/c1-6-27(22(2)19-23-9-11-25(12-10-23)35(5,31)32)13-7-8-14-28-15-16-29(20-24(28)21-30)36(33,34)18-17-26(3)4/h9-12,21-22,24H,6-8,13-20H2,1-5H3 |
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| InChIKey | ZYZSRGRHWIXEHY-UHFFFAOYSA-N |
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| XLogP | 1.20 |
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| TPSA | 98.31 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 544.78 |
| LogP ≤ 5 | 1.20 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[2-(dimethylamino)ethylsulfonyl]-1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]piperazine-2-carbaldehyde?
The IUPAC name of 4-[2-(dimethylamino)ethylsulfonyl]-1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]piperazine-2-carbaldehyde (CID 174404521) is 4-[2-(dimethylamino)ethylsulfonyl]-1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]piperazine-2-carbaldehyde.
What is the SMILES notation for 4-[2-(dimethylamino)ethylsulfonyl]-1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]piperazine-2-carbaldehyde?
The canonical SMILES for 4-[2-(dimethylamino)ethylsulfonyl]-1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]piperazine-2-carbaldehyde is CCN(CCCCN1CCN(S(=O)(=O)CCN(C)C)CC1C=O)C(C)Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-[2-(dimethylamino)ethylsulfonyl]-1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]piperazine-2-carbaldehyde?
The InChIKey is ZYZSRGRHWIXEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N4O5S2/c1-6-27(22(2)19-23-9-11-25(12-10-23)35(5,31)32)13-7-8-14-28-15-16-29(20-24(28)21-30)36(33,34)18-17-26(3)4/h9-12,21-22,24H,6-8,13-20H2,1-5H3.
What are the key properties of 4-[2-(dimethylamino)ethylsulfonyl]-1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]piperazine-2-carbaldehyde?
4-[2-(dimethylamino)ethylsulfonyl]-1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]piperazine-2-carbaldehyde has a molecular weight of 544.78 g/mol, XLogP of 1.20, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethylsulfonyl]-1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]piperazine-2-carbaldehyde is sourced from PubChem (CID 174404521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).