Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 21:49:31 UTC |
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Update Date | 2021-09-26 22:52:36 UTC |
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HMDB ID | HMDB0244681 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-Tert-butyl-N-[6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide |
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Description | 4-Tert-butyl-N-[6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. Based on a literature review very few articles have been published on 4-Tert-butyl-N-[6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-tert-butyl-n-[6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Tert-butyl-N-[6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | COC1=CC=CC(OC2=C(NS(=O)(=O)C3=CC=C(C=C3)C(C)(C)C)N=CN=C2OCCO)=C1 InChI=1S/C23H27N3O6S/c1-23(2,3)16-8-10-19(11-9-16)33(28,29)26-21-20(22(25-15-24-21)31-13-12-27)32-18-7-5-6-17(14-18)30-4/h5-11,14-15,27H,12-13H2,1-4H3,(H,24,25,26) |
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Synonyms | Value | Source |
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4-Tert-butyl-N-[6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulphonamide | Generator | 4-Tert-butyl-N-(6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)-4-pyrimidinyl)benzenesulfonamide | HMDB |
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Chemical Formula | C23H27N3O6S |
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Average Molecular Weight | 473.54 |
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Monoisotopic Molecular Weight | 473.162056775 |
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IUPAC Name | 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzene-1-sulfonamide |
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Traditional Name | 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=CC(OC2=C(NS(=O)(=O)C3=CC=C(C=C3)C(C)(C)C)N=CN=C2OCCO)=C1 |
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InChI Identifier | InChI=1S/C23H27N3O6S/c1-23(2,3)16-8-10-19(11-9-16)33(28,29)26-21-20(22(25-15-24-21)31-13-12-27)32-18-7-5-6-17(14-18)30-4/h5-11,14-15,27H,12-13H2,1-4H3,(H,24,25,26) |
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InChI Key | ZNXOKLWCOWOECF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Ethers |
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Direct Parent | Diarylethers |
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Alternative Parents | |
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Substituents | - Diaryl ether
- Benzenesulfonamide
- Phenylpropane
- Benzenesulfonyl group
- Phenol ether
- Methoxybenzene
- Phenoxy compound
- Anisole
- Alkyl aryl ether
- Pyrimidine
- Imidolactam
- Benzenoid
- Organosulfonic acid amide
- Monocyclic benzene moiety
- Aminosulfonyl compound
- Sulfonyl
- Organic sulfonic acid or derivatives
- Heteroaromatic compound
- Organosulfonic acid or derivatives
- Azacycle
- Organoheterocyclic compound
- Organosulfur compound
- Organonitrogen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic nitrogen compound
- Primary alcohol
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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4-Tert-butyl-N-[6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide,2TMS,isomer #1 | COC1=CC=CC(OC2=C(OCCO[Si](C)(C)C)N=CN=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=C(C(C)(C)C)C=C2)=C1 | 3477.6 | Semi standard non polar | 33892256 | 4-Tert-butyl-N-[6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide,2TMS,isomer #1 | COC1=CC=CC(OC2=C(OCCO[Si](C)(C)C)N=CN=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=C(C(C)(C)C)C=C2)=C1 | 3572.2 | Standard non polar | 33892256 | 4-Tert-butyl-N-[6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide,2TMS,isomer #1 | COC1=CC=CC(OC2=C(OCCO[Si](C)(C)C)N=CN=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=C(C(C)(C)C)C=C2)=C1 | 4760.6 | Standard polar | 33892256 | 4-Tert-butyl-N-[6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide,2TBDMS,isomer #1 | COC1=CC=CC(OC2=C(OCCO[Si](C)(C)C(C)(C)C)N=CN=C2N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(C(C)(C)C)C=C2)=C1 | 3908.5 | Semi standard non polar | 33892256 | 4-Tert-butyl-N-[6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide,2TBDMS,isomer #1 | COC1=CC=CC(OC2=C(OCCO[Si](C)(C)C(C)(C)C)N=CN=C2N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(C(C)(C)C)C=C2)=C1 | 3997.9 | Standard non polar | 33892256 | 4-Tert-butyl-N-[6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide,2TBDMS,isomer #1 | COC1=CC=CC(OC2=C(OCCO[Si](C)(C)C(C)(C)C)N=CN=C2N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(C(C)(C)C)C=C2)=C1 | 4791.5 | Standard polar | 33892256 |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 4-Tert-butyl-N-[6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a6u-1332900000-5e2baec023e744417ba8 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Tert-butyl-N-[6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Tert-butyl-N-[6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Tert-butyl-N-[6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Tert-butyl-N-[6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Tert-butyl-N-[6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Tert-butyl-N-[6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide 10V, Positive-QTOF | splash10-00di-0000900000-591174ed1659fc93eaa3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Tert-butyl-N-[6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide 20V, Positive-QTOF | splash10-0089-1601900000-dd1a4b8c598be9cf4fed | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Tert-butyl-N-[6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide 40V, Positive-QTOF | splash10-0abc-6914100000-32a362b46ff325bf2fb7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Tert-butyl-N-[6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide 10V, Negative-QTOF | splash10-00fr-0000900000-0d8527c81dfb9e375dfe | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Tert-butyl-N-[6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide 20V, Negative-QTOF | splash10-00fr-0311900000-e2118d7a8adbbf4df02b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Tert-butyl-N-[6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide 40V, Negative-QTOF | splash10-00dr-3589200000-796eb177199144d1e669 | 2021-10-12 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 108860 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 122044 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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