About 5-azido-N-[1-[3-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]propylsulfanyl]-1-sulfanylethyl]-2-nitrobenzamide
5-azido-N-[1-[3-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]propylsulfanyl]-1-sulfanylethyl]-2-nitrobenzamide (PubChem CID 156697467) has the molecular formula C20H22N6O7S2
and a molecular weight of 522.57 g/mol. Its IUPAC name is 5-azido-N-[1-[3-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]propylsulfanyl]-1-sulfanylethyl]-2-nitrobenzamide.
Molecular Properties
| Compound Name | 5-azido-N-[1-[3-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]propylsulfanyl]-1-sulfanylethyl]-2-nitrobenzamide |
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| PubChem CID | 156697467 |
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| Molecular Formula | C20H22N6O7S2 |
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| Molecular Weight | 522.57 g/mol |
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| Exact Mass | 522.10 |
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| IUPAC Name | 5-azido-N-[1-[3-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]propylsulfanyl]-1-sulfanylethyl]-2-nitrobenzamide |
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| SMILES | CC(S)(NC(=O)c1cc(N=[N+]=[N-])ccc1[N+](=O)[O-])SCCCOCc1ccc(CO)c([N+](=O)[O-])c1 |
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| InChI | InChI=1S/C20H22N6O7S2/c1-20(34,22-19(28)16-10-15(23-24-21)5-6-17(16)25(29)30)35-8-2-7-33-12-13-3-4-14(11-27)18(9-13)26(31)32/h3-6,9-10,27,34H,2,7-8,11-12H2,1H3,(H,22,28) |
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| InChIKey | XOYMKZMMFBGXEO-UHFFFAOYSA-N |
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| XLogP | 4.61 |
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| TPSA | 193.60 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 522.57 |
| LogP ≤ 5 | 4.61 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-azido-N-[1-[3-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]propylsulfanyl]-1-sulfanylethyl]-2-nitrobenzamide?
The IUPAC name of 5-azido-N-[1-[3-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]propylsulfanyl]-1-sulfanylethyl]-2-nitrobenzamide (CID 156697467) is 5-azido-N-[1-[3-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]propylsulfanyl]-1-sulfanylethyl]-2-nitrobenzamide.
What is the SMILES notation for 5-azido-N-[1-[3-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]propylsulfanyl]-1-sulfanylethyl]-2-nitrobenzamide?
The canonical SMILES for 5-azido-N-[1-[3-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]propylsulfanyl]-1-sulfanylethyl]-2-nitrobenzamide is CC(S)(NC(=O)c1cc(N=[N+]=[N-])ccc1[N+](=O)[O-])SCCCOCc1ccc(CO)c([N+](=O)[O-])c1.
What is the InChIKey of 5-azido-N-[1-[3-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]propylsulfanyl]-1-sulfanylethyl]-2-nitrobenzamide?
The InChIKey is XOYMKZMMFBGXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O7S2/c1-20(34,22-19(28)16-10-15(23-24-21)5-6-17(16)25(29)30)35-8-2-7-33-12-13-3-4-14(11-27)18(9-13)26(31)32/h3-6,9-10,27,34H,2,7-8,11-12H2,1H3,(H,22,28).
What are the key properties of 5-azido-N-[1-[3-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]propylsulfanyl]-1-sulfanylethyl]-2-nitrobenzamide?
5-azido-N-[1-[3-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]propylsulfanyl]-1-sulfanylethyl]-2-nitrobenzamide has a molecular weight of 522.57 g/mol, XLogP of 4.61, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-N-[1-[3-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]propylsulfanyl]-1-sulfanylethyl]-2-nitrobenzamide is sourced from PubChem (CID 156697467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).