About N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(Z,4R)-13-cyanotridec-9-en-4-yl]-4-methylbenzenesulfonamide
N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(Z,4R)-13-cyanotridec-9-en-4-yl]-4-methylbenzenesulfonamide (PubChem CID 11191854) has the molecular formula C29H50N2O3SSi
and a molecular weight of 534.88 g/mol. Its IUPAC name is N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(Z,4R)-13-cyanotridec-9-en-4-yl]-4-methylbenzenesulfonamide.
Molecular Properties
| Compound Name | N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(Z,4R)-13-cyanotridec-9-en-4-yl]-4-methylbenzenesulfonamide |
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| PubChem CID | 11191854 |
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| Molecular Formula | C29H50N2O3SSi |
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| Molecular Weight | 534.88 g/mol |
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| Exact Mass | 534.33 |
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| IUPAC Name | N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(Z,4R)-13-cyanotridec-9-en-4-yl]-4-methylbenzenesulfonamide |
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| SMILES | CCC[C@H](CCCC/C=C\CCCC#N)N(CCO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccc(C)cc1 |
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| InChI | InChI=1S/C29H50N2O3SSi/c1-8-17-27(18-15-13-11-9-10-12-14-16-23-30)31(24-25-34-36(6,7)29(3,4)5)35(32,33)28-21-19-26(2)20-22-28/h9-10,19-22,27H,8,11-18,24-25H2,1-7H3/b10-9-/t27-/m1/s1 |
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| InChIKey | HIKQGAQIZVAVAO-RKVKURJASA-N |
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| XLogP | 7.99 |
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| TPSA | 70.40 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 534.88 |
| LogP ≤ 5 | 7.99 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(Z,4R)-13-cyanotridec-9-en-4-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(Z,4R)-13-cyanotridec-9-en-4-yl]-4-methylbenzenesulfonamide (CID 11191854) is N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(Z,4R)-13-cyanotridec-9-en-4-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(Z,4R)-13-cyanotridec-9-en-4-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(Z,4R)-13-cyanotridec-9-en-4-yl]-4-methylbenzenesulfonamide is CCC[C@H](CCCC/C=C\CCCC#N)N(CCO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(Z,4R)-13-cyanotridec-9-en-4-yl]-4-methylbenzenesulfonamide?
The InChIKey is HIKQGAQIZVAVAO-RKVKURJASA-N. The full InChI is InChI=1S/C29H50N2O3SSi/c1-8-17-27(18-15-13-11-9-10-12-14-16-23-30)31(24-25-34-36(6,7)29(3,4)5)35(32,33)28-21-19-26(2)20-22-28/h9-10,19-22,27H,8,11-18,24-25H2,1-7H3/b10-9-/t27-/m1/s1.
What are the key properties of N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(Z,4R)-13-cyanotridec-9-en-4-yl]-4-methylbenzenesulfonamide?
N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(Z,4R)-13-cyanotridec-9-en-4-yl]-4-methylbenzenesulfonamide has a molecular weight of 534.88 g/mol, XLogP of 7.99, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(Z,4R)-13-cyanotridec-9-en-4-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11191854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).