About [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-phenylpiperazin-1-yl)sulfonylbenzenesulfonate
[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-phenylpiperazin-1-yl)sulfonylbenzenesulfonate (PubChem CID 22722638) has the molecular formula C27H33N5O7S2
and a molecular weight of 603.72 g/mol. Its IUPAC name is [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-phenylpiperazin-1-yl)sulfonylbenzenesulfonate.
Molecular Properties
| Compound Name | [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-phenylpiperazin-1-yl)sulfonylbenzenesulfonate |
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| PubChem CID | 22722638 |
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| Molecular Formula | C27H33N5O7S2 |
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| Molecular Weight | 603.72 g/mol |
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| Exact Mass | 603.18 |
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| IUPAC Name | [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-phenylpiperazin-1-yl)sulfonylbenzenesulfonate |
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| SMILES | Cc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccccc2S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 |
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| InChI | InChI=1S/C27H33N5O7S2/c1-21-18-23(37-16-7-17-38-30-27(28)29)20-24(19-21)39-41(35,36)26-11-6-5-10-25(26)40(33,34)32-14-12-31(13-15-32)22-8-3-2-4-9-22/h2-6,8-11,18-20H,7,12-17H2,1H3,(H4,28,29,30) |
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| InChIKey | FCKSEWCKWMTREY-UHFFFAOYSA-N |
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| XLogP | 2.25 |
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| TPSA | 166.85 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 603.72 |
| LogP ≤ 5 | 2.25 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-phenylpiperazin-1-yl)sulfonylbenzenesulfonate?
The IUPAC name of [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-phenylpiperazin-1-yl)sulfonylbenzenesulfonate (CID 22722638) is [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-phenylpiperazin-1-yl)sulfonylbenzenesulfonate.
What is the SMILES notation for [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-phenylpiperazin-1-yl)sulfonylbenzenesulfonate?
The canonical SMILES for [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-phenylpiperazin-1-yl)sulfonylbenzenesulfonate is Cc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccccc2S(=O)(=O)N2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-phenylpiperazin-1-yl)sulfonylbenzenesulfonate?
The InChIKey is FCKSEWCKWMTREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O7S2/c1-21-18-23(37-16-7-17-38-30-27(28)29)20-24(19-21)39-41(35,36)26-11-6-5-10-25(26)40(33,34)32-14-12-31(13-15-32)22-8-3-2-4-9-22/h2-6,8-11,18-20H,7,12-17H2,1H3,(H4,28,29,30).
What are the key properties of [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-phenylpiperazin-1-yl)sulfonylbenzenesulfonate?
[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-phenylpiperazin-1-yl)sulfonylbenzenesulfonate has a molecular weight of 603.72 g/mol, XLogP of 2.25, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-phenylpiperazin-1-yl)sulfonylbenzenesulfonate is sourced from PubChem (CID 22722638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).