About N-[4-[[4-[[4-(1-oxidoethylideneamino)sulfonylphenyl]diazenyl]piperazin-1-yl]diazenyl]phenyl]sulfonylethanimidate
N-[4-[[4-[[4-(1-oxidoethylideneamino)sulfonylphenyl]diazenyl]piperazin-1-yl]diazenyl]phenyl]sulfonylethanimidate (PubChem CID 4123143) has the molecular formula C20H22N8O6S2-2
and a molecular weight of 534.58 g/mol. Its IUPAC name is N-[4-[[4-[[4-(1-oxidoethylideneamino)sulfonylphenyl]diazenyl]piperazin-1-yl]diazenyl]phenyl]sulfonylethanimidate.
Molecular Properties
| Compound Name | N-[4-[[4-[[4-(1-oxidoethylideneamino)sulfonylphenyl]diazenyl]piperazin-1-yl]diazenyl]phenyl]sulfonylethanimidate |
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| PubChem CID | 4123143 |
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| Molecular Formula | C20H22N8O6S2-2 |
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| Molecular Weight | 534.58 g/mol |
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| Exact Mass | 534.11 |
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| IUPAC Name | N-[4-[[4-[[4-(1-oxidoethylideneamino)sulfonylphenyl]diazenyl]piperazin-1-yl]diazenyl]phenyl]sulfonylethanimidate |
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| SMILES | CC([O-])=NS(=O)(=O)c1ccc(/N=N/N2CCN(/N=N/c3ccc(S(=O)(=O)N=C(C)[O-])cc3)CC2)cc1 |
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| InChI | InChI=1S/C20H24N8O6S2/c1-15(29)23-35(31,32)19-7-3-17(4-8-19)21-25-27-11-13-28(14-12-27)26-22-18-5-9-20(10-6-18)36(33,34)24-16(2)30/h3-10H,11-14H2,1-2H3,(H,23,29)(H,24,30)/p-2/b25-21+,26-22+ |
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| InChIKey | YXFXTGDPIDHFKU-CDTUYSNOSA-L |
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| XLogP | 0.94 |
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| TPSA | 195.04 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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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 | 534.58 |
| LogP ≤ 5 | 0.94 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[[4-[[4-(1-oxidoethylideneamino)sulfonylphenyl]diazenyl]piperazin-1-yl]diazenyl]phenyl]sulfonylethanimidate?
The IUPAC name of N-[4-[[4-[[4-(1-oxidoethylideneamino)sulfonylphenyl]diazenyl]piperazin-1-yl]diazenyl]phenyl]sulfonylethanimidate (CID 4123143) is N-[4-[[4-[[4-(1-oxidoethylideneamino)sulfonylphenyl]diazenyl]piperazin-1-yl]diazenyl]phenyl]sulfonylethanimidate.
What is the SMILES notation for N-[4-[[4-[[4-(1-oxidoethylideneamino)sulfonylphenyl]diazenyl]piperazin-1-yl]diazenyl]phenyl]sulfonylethanimidate?
The canonical SMILES for N-[4-[[4-[[4-(1-oxidoethylideneamino)sulfonylphenyl]diazenyl]piperazin-1-yl]diazenyl]phenyl]sulfonylethanimidate is CC([O-])=NS(=O)(=O)c1ccc(/N=N/N2CCN(/N=N/c3ccc(S(=O)(=O)N=C(C)[O-])cc3)CC2)cc1.
What is the InChIKey of N-[4-[[4-[[4-(1-oxidoethylideneamino)sulfonylphenyl]diazenyl]piperazin-1-yl]diazenyl]phenyl]sulfonylethanimidate?
The InChIKey is YXFXTGDPIDHFKU-CDTUYSNOSA-L. The full InChI is InChI=1S/C20H24N8O6S2/c1-15(29)23-35(31,32)19-7-3-17(4-8-19)21-25-27-11-13-28(14-12-27)26-22-18-5-9-20(10-6-18)36(33,34)24-16(2)30/h3-10H,11-14H2,1-2H3,(H,23,29)(H,24,30)/p-2/b25-21+,26-22+.
What are the key properties of N-[4-[[4-[[4-(1-oxidoethylideneamino)sulfonylphenyl]diazenyl]piperazin-1-yl]diazenyl]phenyl]sulfonylethanimidate?
N-[4-[[4-[[4-(1-oxidoethylideneamino)sulfonylphenyl]diazenyl]piperazin-1-yl]diazenyl]phenyl]sulfonylethanimidate has a molecular weight of 534.58 g/mol, XLogP of 0.94, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[[4-(1-oxidoethylideneamino)sulfonylphenyl]diazenyl]piperazin-1-yl]diazenyl]phenyl]sulfonylethanimidate is sourced from PubChem (CID 4123143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).