About butyl 2-[2-[2-[[2-hydroxy-5-[(E)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate;hydrochloride
butyl 2-[2-[2-[[2-hydroxy-5-[(E)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate;hydrochloride (PubChem CID 135546310) has the molecular formula C28H34ClN3O9S2
and a molecular weight of 656.18 g/mol. Its IUPAC name is butyl 2-[2-[2-[[2-hydroxy-5-[(E)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate;hydrochloride.
Molecular Properties
| Compound Name | butyl 2-[2-[2-[[2-hydroxy-5-[(E)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate;hydrochloride |
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| PubChem CID | 135546310 |
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| Molecular Formula | C28H34ClN3O9S2 |
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| Molecular Weight | 656.18 g/mol |
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| Exact Mass | 655.14 |
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| IUPAC Name | butyl 2-[2-[2-[[2-hydroxy-5-[(E)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate;hydrochloride |
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| SMILES | CCCCOC(=O)COc1cc(-c2ccccc2S(C)(=O)=O)ccc1CCNS(=O)(=O)c1cc(/C(N)=N\O)ccc1O.Cl |
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| InChI | InChI=1S/C28H33N3O9S2.ClH/c1-3-4-15-39-27(33)18-40-24-16-20(22-7-5-6-8-25(22)41(2,35)36)10-9-19(24)13-14-30-42(37,38)26-17-21(28(29)31-34)11-12-23(26)32;/h5-12,16-17,30,32,34H,3-4,13-15,18H2,1-2H3,(H2,29,31);1H |
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| InChIKey | GFSMSIHRCHISJI-UHFFFAOYSA-N |
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| XLogP | 3.22 |
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| TPSA | 194.68 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 656.18 |
| LogP ≤ 5 | 3.22 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 10 |
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of butyl 2-[2-[2-[[2-hydroxy-5-[(E)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate;hydrochloride?
The IUPAC name of butyl 2-[2-[2-[[2-hydroxy-5-[(E)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate;hydrochloride (CID 135546310) is butyl 2-[2-[2-[[2-hydroxy-5-[(E)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate;hydrochloride.
What is the SMILES notation for butyl 2-[2-[2-[[2-hydroxy-5-[(E)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate;hydrochloride?
The canonical SMILES for butyl 2-[2-[2-[[2-hydroxy-5-[(E)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate;hydrochloride is CCCCOC(=O)COc1cc(-c2ccccc2S(C)(=O)=O)ccc1CCNS(=O)(=O)c1cc(/C(N)=N\O)ccc1O.Cl.
What is the InChIKey of butyl 2-[2-[2-[[2-hydroxy-5-[(E)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate;hydrochloride?
The InChIKey is GFSMSIHRCHISJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O9S2.ClH/c1-3-4-15-39-27(33)18-40-24-16-20(22-7-5-6-8-25(22)41(2,35)36)10-9-19(24)13-14-30-42(37,38)26-17-21(28(29)31-34)11-12-23(26)32;/h5-12,16-17,30,32,34H,3-4,13-15,18H2,1-2H3,(H2,29,31);1H.
What are the key properties of butyl 2-[2-[2-[[2-hydroxy-5-[(E)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate;hydrochloride?
butyl 2-[2-[2-[[2-hydroxy-5-[(E)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate;hydrochloride has a molecular weight of 656.18 g/mol, XLogP of 3.22, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-[2-[[2-hydroxy-5-[(E)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate;hydrochloride is sourced from PubChem (CID 135546310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).