Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 18:55:11 UTC |
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Update Date | 2021-09-26 23:14:24 UTC |
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HMDB ID | HMDB0257826 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole |
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Description | 4-[5-(2,4-difluorophenyl)-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]benzene-1-sulfonamide belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Based on a literature review very few articles have been published on 4-[5-(2,4-difluorophenyl)-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]benzene-1-sulfonamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(4-aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1h-pyrazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole 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 | NS(=O)(=O)C1=CC=C(C=C1)N1N=C(CC1C1=C(F)C=C(F)C=C1)C(F)(F)F InChI=1S/C16H12F5N3O2S/c17-9-1-6-12(13(18)7-9)14-8-15(16(19,20)21)23-24(14)10-2-4-11(5-3-10)27(22,25)26/h1-7,14H,8H2,(H2,22,25,26) |
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Synonyms | Value | Source |
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4-[5-(2,4-Difluorophenyl)-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]benzene-1-sulphonamide | Generator | 1-(4-Aminosulfonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole | Generator | 4-(5-(2,4-Difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazol-1-yl)benzenesulfonamide | MeSH |
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Chemical Formula | C16H12F5N3O2S |
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Average Molecular Weight | 405.34 |
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Monoisotopic Molecular Weight | 405.057038627 |
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IUPAC Name | 4-[5-(2,4-difluorophenyl)-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]benzene-1-sulfonamide |
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Traditional Name | 4-[5-(2,4-difluorophenyl)-3-(trifluoromethyl)-4,5-dihydropyrazol-1-yl]benzenesulfonamide |
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CAS Registry Number | Not Available |
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SMILES | NS(=O)(=O)C1=CC=C(C=C1)N1N=C(CC1C1=C(F)C=C(F)C=C1)C(F)(F)F |
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InChI Identifier | InChI=1S/C16H12F5N3O2S/c17-9-1-6-12(13(18)7-9)14-8-15(16(19,20)21)23-24(14)10-2-4-11(5-3-10)27(22,25)26/h1-7,14H,8H2,(H2,22,25,26) |
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InChI Key | ZZMJXWXXMAAPLI-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzenesulfonamides |
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Direct Parent | Benzenesulfonamides |
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Alternative Parents | |
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Substituents | - Benzenesulfonamide
- Benzenesulfonyl group
- Fluorobenzene
- Halobenzene
- Aryl fluoride
- Aryl halide
- Organosulfonic acid amide
- Pyrazoline
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Sulfonyl
- Aminosulfonyl compound
- N-alkylated hydrazone
- Hydrazone
- Azacycle
- Organoheterocyclic compound
- Alkyl halide
- Alkyl fluoride
- Organosulfur compound
- Organonitrogen compound
- Organofluoride
- Organohalogen compound
- Hydrocarbon derivative
- Organic oxide
- Organic nitrogen compound
- Organic oxygen compound
- 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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 182.151 | 30932474 | DeepCCS | [M-H]- | 179.793 | 30932474 | DeepCCS | [M-2H]- | 213.397 | 30932474 | DeepCCS | [M+Na]+ | 188.536 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole,1TMS,isomer #1 | C[Si](C)(C)NS(=O)(=O)C1=CC=C(N2N=C(C(F)(F)F)CC2C2=CC=C(F)C=C2F)C=C1 | 2657.5 | Semi standard non polar | 33892256 | 1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole,1TMS,isomer #1 | C[Si](C)(C)NS(=O)(=O)C1=CC=C(N2N=C(C(F)(F)F)CC2C2=CC=C(F)C=C2F)C=C1 | 2861.9 | Standard non polar | 33892256 | 1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole,1TMS,isomer #1 | C[Si](C)(C)NS(=O)(=O)C1=CC=C(N2N=C(C(F)(F)F)CC2C2=CC=C(F)C=C2F)C=C1 | 3519.8 | Standard polar | 33892256 | 1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole,2TMS,isomer #1 | C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N2N=C(C(F)(F)F)CC2C2=CC=C(F)C=C2F)C=C1 | 2640.1 | Semi standard non polar | 33892256 | 1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole,2TMS,isomer #1 | C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N2N=C(C(F)(F)F)CC2C2=CC=C(F)C=C2F)C=C1 | 3058.4 | Standard non polar | 33892256 | 1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole,2TMS,isomer #1 | C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N2N=C(C(F)(F)F)CC2C2=CC=C(F)C=C2F)C=C1 | 3457.5 | Standard polar | 33892256 | 1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(N2N=C(C(F)(F)F)CC2C2=CC=C(F)C=C2F)C=C1 | 2870.0 | Semi standard non polar | 33892256 | 1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(N2N=C(C(F)(F)F)CC2C2=CC=C(F)C=C2F)C=C1 | 3108.9 | Standard non polar | 33892256 | 1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(N2N=C(C(F)(F)F)CC2C2=CC=C(F)C=C2F)C=C1 | 3518.1 | Standard polar | 33892256 | 1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N2N=C(C(F)(F)F)CC2C2=CC=C(F)C=C2F)C=C1 | 3114.0 | Semi standard non polar | 33892256 | 1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N2N=C(C(F)(F)F)CC2C2=CC=C(F)C=C2F)C=C1 | 3517.0 | Standard non polar | 33892256 | 1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N2N=C(C(F)(F)F)CC2C2=CC=C(F)C=C2F)C=C1 | 3475.4 | Standard polar | 33892256 |
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