About N-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]phenyl]-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide
N-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]phenyl]-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide (PubChem CID 20630400) has the molecular formula C33H63N3O5SSi2
and a molecular weight of 670.12 g/mol. Its IUPAC name is N-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]phenyl]-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide.
Molecular Properties
| Compound Name | N-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]phenyl]-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide |
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| PubChem CID | 20630400 |
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| Molecular Formula | C33H63N3O5SSi2 |
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| Molecular Weight | 670.12 g/mol |
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| Exact Mass | 669.40 |
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| IUPAC Name | N-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]phenyl]-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide |
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| SMILES | CC(C)(C)[Si](C)(C)OCCN(CCO[Si](C)(C)C(C)(C)C)c1ccc(NC(=O)C2CCC(NS(=O)(=O)C(C)(C)C)CC2)cc1 |
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| InChI | InChI=1S/C33H63N3O5SSi2/c1-31(2,3)42(38,39)35-28-16-14-26(15-17-28)30(37)34-27-18-20-29(21-19-27)36(22-24-40-43(10,11)32(4,5)6)23-25-41-44(12,13)33(7,8)9/h18-21,26,28,35H,14-17,22-25H2,1-13H3,(H,34,37) |
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| InChIKey | QZHOGYWMGFAOCJ-UHFFFAOYSA-N |
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| XLogP | 7.75 |
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| TPSA | 96.97 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 670.12 |
| LogP ≤ 5 | 7.75 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]phenyl]-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide?
The IUPAC name of N-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]phenyl]-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide (CID 20630400) is N-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]phenyl]-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]phenyl]-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide?
The canonical SMILES for N-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]phenyl]-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide is CC(C)(C)[Si](C)(C)OCCN(CCO[Si](C)(C)C(C)(C)C)c1ccc(NC(=O)C2CCC(NS(=O)(=O)C(C)(C)C)CC2)cc1.
What is the InChIKey of N-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]phenyl]-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide?
The InChIKey is QZHOGYWMGFAOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H63N3O5SSi2/c1-31(2,3)42(38,39)35-28-16-14-26(15-17-28)30(37)34-27-18-20-29(21-19-27)36(22-24-40-43(10,11)32(4,5)6)23-25-41-44(12,13)33(7,8)9/h18-21,26,28,35H,14-17,22-25H2,1-13H3,(H,34,37).
What are the key properties of N-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]phenyl]-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide?
N-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]phenyl]-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide has a molecular weight of 670.12 g/mol, XLogP of 7.75, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]phenyl]-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 20630400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).