About N-[2-[2-[2-[2-[2-[4-(1-aminoethylsulfonyl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-propan-2-yloxyacetamide
N-[2-[2-[2-[2-[2-[4-(1-aminoethylsulfonyl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-propan-2-yloxyacetamide (PubChem CID 167136355) has the molecular formula C21H44N4O8S
and a molecular weight of 512.67 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[2-[4-(1-aminoethylsulfonyl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-propan-2-yloxyacetamide.
Molecular Properties
| Compound Name | N-[2-[2-[2-[2-[2-[4-(1-aminoethylsulfonyl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-propan-2-yloxyacetamide |
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| PubChem CID | 167136355 |
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| Molecular Formula | C21H44N4O8S |
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| Molecular Weight | 512.67 g/mol |
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| Exact Mass | 512.29 |
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| IUPAC Name | N-[2-[2-[2-[2-[2-[4-(1-aminoethylsulfonyl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-propan-2-yloxyacetamide |
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| SMILES | CC(C)OCC(=O)NCCOCCOCCOCCOCCN1CCN(S(=O)(=O)C(C)N)CC1 |
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| InChI | InChI=1S/C21H44N4O8S/c1-19(2)33-18-21(26)23-4-10-29-12-14-31-16-17-32-15-13-30-11-9-24-5-7-25(8-6-24)34(27,28)20(3)22/h19-20H,4-18,22H2,1-3H3,(H,23,26) |
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| InChIKey | NQUMUJHSSJOHNW-UHFFFAOYSA-N |
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| XLogP | -1.15 |
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| TPSA | 141.89 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 20 |
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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 | 512.67 |
| LogP ≤ 5 | -1.15 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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-[2-[2-[2-[2-[2-[4-(1-aminoethylsulfonyl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-propan-2-yloxyacetamide?
The IUPAC name of N-[2-[2-[2-[2-[2-[4-(1-aminoethylsulfonyl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-propan-2-yloxyacetamide (CID 167136355) is N-[2-[2-[2-[2-[2-[4-(1-aminoethylsulfonyl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-propan-2-yloxyacetamide.
What is the SMILES notation for N-[2-[2-[2-[2-[2-[4-(1-aminoethylsulfonyl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-propan-2-yloxyacetamide?
The canonical SMILES for N-[2-[2-[2-[2-[2-[4-(1-aminoethylsulfonyl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-propan-2-yloxyacetamide is CC(C)OCC(=O)NCCOCCOCCOCCOCCN1CCN(S(=O)(=O)C(C)N)CC1.
What is the InChIKey of N-[2-[2-[2-[2-[2-[4-(1-aminoethylsulfonyl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-propan-2-yloxyacetamide?
The InChIKey is NQUMUJHSSJOHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44N4O8S/c1-19(2)33-18-21(26)23-4-10-29-12-14-31-16-17-32-15-13-30-11-9-24-5-7-25(8-6-24)34(27,28)20(3)22/h19-20H,4-18,22H2,1-3H3,(H,23,26).
What are the key properties of N-[2-[2-[2-[2-[2-[4-(1-aminoethylsulfonyl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-propan-2-yloxyacetamide?
N-[2-[2-[2-[2-[2-[4-(1-aminoethylsulfonyl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-propan-2-yloxyacetamide has a molecular weight of 512.67 g/mol, XLogP of -1.15, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-[2-[4-(1-aminoethylsulfonyl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-propan-2-yloxyacetamide is sourced from PubChem (CID 167136355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).