About (3-bromo-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate;(3-chloro-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate;(3-fluoro-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate
(3-bromo-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate;(3-chloro-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate;(3-fluoro-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate (PubChem CID 158042419) has the molecular formula C63H75BrClFN6O12S3
and a molecular weight of 1338.88 g/mol. Its IUPAC name is (3-bromo-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate;(3-chloro-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate;(3-fluoro-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate.
Molecular Properties
| Compound Name | (3-bromo-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate;(3-chloro-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate;(3-fluoro-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate |
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| PubChem CID | 158042419 |
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| Molecular Formula | C63H75BrClFN6O12S3 |
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| Molecular Weight | 1338.88 g/mol |
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| Exact Mass | 1336.35 |
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| IUPAC Name | (3-bromo-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate;(3-chloro-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate;(3-fluoro-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate |
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| SMILES | CCCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(C)cc(Br)c3)cc2)C1=O.CCCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(C)cc(Cl)c3)cc2)C1=O.CCCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(C)cc(F)c3)cc2)C1=O |
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| InChI | InChI=1S/C21H25BrN2O4S.C21H25ClN2O4S.C21H25FN2O4S/c3*1-3-4-5-10-23-11-12-24(21(23)25)18-6-8-20(9-7-18)29(26,27)28-19-14-16(2)13-17(22)15-19/h3*6-9,13-15H,3-5,10-12H2,1-2H3 |
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| InChIKey | FIMYSAJDAYNSJC-UHFFFAOYSA-N |
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| XLogP | 14.14 |
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| TPSA | 200.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 24 |
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| Heavy Atoms | 87 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1338.88 |
| LogP ≤ 5 | 14.14 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', '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-bromo-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate;(3-chloro-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate;(3-fluoro-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate?
The IUPAC name of (3-bromo-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate;(3-chloro-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate;(3-fluoro-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate (CID 158042419) is (3-bromo-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate;(3-chloro-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate;(3-fluoro-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate.
What is the SMILES notation for (3-bromo-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate;(3-chloro-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate;(3-fluoro-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate?
The canonical SMILES for (3-bromo-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate;(3-chloro-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate;(3-fluoro-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate is CCCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(C)cc(Br)c3)cc2)C1=O.CCCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(C)cc(Cl)c3)cc2)C1=O.CCCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(C)cc(F)c3)cc2)C1=O.
What is the InChIKey of (3-bromo-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate;(3-chloro-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate;(3-fluoro-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate?
The InChIKey is FIMYSAJDAYNSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O4S.C21H25ClN2O4S.C21H25FN2O4S/c3*1-3-4-5-10-23-11-12-24(21(23)25)18-6-8-20(9-7-18)29(26,27)28-19-14-16(2)13-17(22)15-19/h3*6-9,13-15H,3-5,10-12H2,1-2H3.
What are the key properties of (3-bromo-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate;(3-chloro-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate;(3-fluoro-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate?
(3-bromo-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate;(3-chloro-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate;(3-fluoro-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate has a molecular weight of 1338.88 g/mol, XLogP of 14.14, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate;(3-chloro-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate;(3-fluoro-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate is sourced from PubChem (CID 158042419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).