Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-06-15 17:59:25 UTC |
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Update Date | 2021-09-14 15:02:27 UTC |
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HMDB ID | HMDB0060610 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Hydroxyhexamide |
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Description | Hydroxyhexamide 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. Hydroxyhexamide is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1 InChI=1S/C15H22N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-11,13,18H,2-6H2,1H3,(H2,16,17,19) |
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Synonyms | Value | Source |
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Hydroxyhexamide, (+-)-isomer | HMDB | Hydroxyhexamide, (S)-isomer | HMDB |
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Chemical Formula | C15H22N2O4S |
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Average Molecular Weight | 326.411 |
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Monoisotopic Molecular Weight | 326.130027892 |
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IUPAC Name | 1-cyclohexyl-3-[4-(1-hydroxyethyl)benzenesulfonyl]urea |
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Traditional Name | 1-cyclohexyl-3-[4-(1-hydroxyethyl)benzenesulfonyl]urea |
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CAS Registry Number | Not Available |
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SMILES | CC(O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1 |
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InChI Identifier | InChI=1S/C15H22N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-11,13,18H,2-6H2,1H3,(H2,16,17,19) |
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InChI Key | VQDAEOYLIBGCHE-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
- Sulfonylurea
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Aminosulfonyl compound
- Sulfonyl
- Carbonic acid derivative
- Secondary alcohol
- Alcohol
- Aromatic alcohol
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Carbonyl group
- Organic nitrogen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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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Hydroxyhexamide,1TMS,isomer #1 | CC(O[Si](C)(C)C)C1=CC=C(S(=O)(=O)NC(=O)NC2CCCCC2)C=C1 | 2820.0 | Semi standard non polar | 33892256 | Hydroxyhexamide,1TMS,isomer #2 | CC(O)C1=CC=C(S(=O)(=O)N(C(=O)NC2CCCCC2)[Si](C)(C)C)C=C1 | 2803.9 | Semi standard non polar | 33892256 | Hydroxyhexamide,1TMS,isomer #3 | CC(O)C1=CC=C(S(=O)(=O)NC(=O)N(C2CCCCC2)[Si](C)(C)C)C=C1 | 2777.5 | Semi standard non polar | 33892256 | Hydroxyhexamide,2TMS,isomer #1 | CC(O[Si](C)(C)C)C1=CC=C(S(=O)(=O)N(C(=O)NC2CCCCC2)[Si](C)(C)C)C=C1 | 2731.3 | Semi standard non polar | 33892256 | Hydroxyhexamide,2TMS,isomer #1 | CC(O[Si](C)(C)C)C1=CC=C(S(=O)(=O)N(C(=O)NC2CCCCC2)[Si](C)(C)C)C=C1 | 2589.5 | Standard non polar | 33892256 | Hydroxyhexamide,2TMS,isomer #1 | CC(O[Si](C)(C)C)C1=CC=C(S(=O)(=O)N(C(=O)NC2CCCCC2)[Si](C)(C)C)C=C1 | 3704.2 | Standard polar | 33892256 | Hydroxyhexamide,2TMS,isomer #2 | CC(O[Si](C)(C)C)C1=CC=C(S(=O)(=O)NC(=O)N(C2CCCCC2)[Si](C)(C)C)C=C1 | 2705.2 | Semi standard non polar | 33892256 | Hydroxyhexamide,2TMS,isomer #2 | CC(O[Si](C)(C)C)C1=CC=C(S(=O)(=O)NC(=O)N(C2CCCCC2)[Si](C)(C)C)C=C1 | 2624.5 | Standard non polar | 33892256 | Hydroxyhexamide,2TMS,isomer #2 | CC(O[Si](C)(C)C)C1=CC=C(S(=O)(=O)NC(=O)N(C2CCCCC2)[Si](C)(C)C)C=C1 | 3558.8 | Standard polar | 33892256 | Hydroxyhexamide,2TMS,isomer #3 | CC(O)C1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCCC2)[Si](C)(C)C)[Si](C)(C)C)C=C1 | 2707.2 | Semi standard non polar | 33892256 | Hydroxyhexamide,2TMS,isomer #3 | CC(O)C1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCCC2)[Si](C)(C)C)[Si](C)(C)C)C=C1 | 2794.9 | Standard non polar | 33892256 | Hydroxyhexamide,2TMS,isomer #3 | CC(O)C1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCCC2)[Si](C)(C)C)[Si](C)(C)C)C=C1 | 3669.5 | Standard polar | 33892256 | Hydroxyhexamide,3TMS,isomer #1 | CC(O[Si](C)(C)C)C1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCCC2)[Si](C)(C)C)[Si](C)(C)C)C=C1 | 2666.1 | Semi standard non polar | 33892256 | Hydroxyhexamide,3TMS,isomer #1 | CC(O[Si](C)(C)C)C1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCCC2)[Si](C)(C)C)[Si](C)(C)C)C=C1 | 2827.6 | Standard non polar | 33892256 | Hydroxyhexamide,3TMS,isomer #1 | CC(O[Si](C)(C)C)C1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCCC2)[Si](C)(C)C)[Si](C)(C)C)C=C1 | 3400.4 | Standard polar | 33892256 | Hydroxyhexamide,1TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(S(=O)(=O)NC(=O)NC2CCCCC2)C=C1 | 3096.3 | Semi standard non polar | 33892256 | Hydroxyhexamide,1TBDMS,isomer #2 | CC(O)C1=CC=C(S(=O)(=O)N(C(=O)NC2CCCCC2)[Si](C)(C)C(C)(C)C)C=C1 | 3082.2 | Semi standard non polar | 33892256 | Hydroxyhexamide,1TBDMS,isomer #3 | CC(O)C1=CC=C(S(=O)(=O)NC(=O)N(C2CCCCC2)[Si](C)(C)C(C)(C)C)C=C1 | 3038.2 | Semi standard non polar | 33892256 | Hydroxyhexamide,2TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(S(=O)(=O)N(C(=O)NC2CCCCC2)[Si](C)(C)C(C)(C)C)C=C1 | 3278.4 | Semi standard non polar | 33892256 | Hydroxyhexamide,2TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(S(=O)(=O)N(C(=O)NC2CCCCC2)[Si](C)(C)C(C)(C)C)C=C1 | 3037.6 | Standard non polar | 33892256 | Hydroxyhexamide,2TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(S(=O)(=O)N(C(=O)NC2CCCCC2)[Si](C)(C)C(C)(C)C)C=C1 | 3783.6 | Standard polar | 33892256 | Hydroxyhexamide,2TBDMS,isomer #2 | CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(S(=O)(=O)NC(=O)N(C2CCCCC2)[Si](C)(C)C(C)(C)C)C=C1 | 3207.9 | Semi standard non polar | 33892256 | Hydroxyhexamide,2TBDMS,isomer #2 | CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(S(=O)(=O)NC(=O)N(C2CCCCC2)[Si](C)(C)C(C)(C)C)C=C1 | 3099.0 | Standard non polar | 33892256 | Hydroxyhexamide,2TBDMS,isomer #2 | CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(S(=O)(=O)NC(=O)N(C2CCCCC2)[Si](C)(C)C(C)(C)C)C=C1 | 3646.0 | Standard polar | 33892256 | Hydroxyhexamide,2TBDMS,isomer #3 | CC(O)C1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCCC2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 3269.2 | Semi standard non polar | 33892256 | Hydroxyhexamide,2TBDMS,isomer #3 | CC(O)C1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCCC2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 3270.2 | Standard non polar | 33892256 | Hydroxyhexamide,2TBDMS,isomer #3 | CC(O)C1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCCC2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 3723.0 | Standard polar | 33892256 | Hydroxyhexamide,3TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCCC2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 3458.9 | Semi standard non polar | 33892256 | Hydroxyhexamide,3TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCCC2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 3541.6 | Standard non polar | 33892256 | Hydroxyhexamide,3TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCCC2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 3542.1 | Standard polar | 33892256 |
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