Metabolite 2-trans-hydroxycyclohexyl glyburide
- Name
- 2-trans-hydroxycyclohexyl glyburide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 510.003
Monoisotopic: 509.13873404 - Chemical Formula
- C23H28ClN3O6S
- InChI Key
- PASKIAZVROHUGZ-PMACEKPBSA-N
- InChI
- InChI=1S/C23H28ClN3O6S/c1-33-21-11-8-16(24)14-18(21)22(29)25-13-12-15-6-9-17(10-7-15)34(31,32)27-23(30)26-19-4-2-3-5-20(19)28/h6-11,14,19-20,28H,2-5,12-13H2,1H3,(H,25,29)(H2,26,27,30)/t19-,20-/m0/s1
- IUPAC Name
- 5-chloro-N-(2-{4-[({[(1S,2S)-2-hydroxycyclohexyl]carbamoyl}amino)sulfonyl]phenyl}ethyl)-2-methoxybenzamide
- SMILES
- [H]N(C(=O)C1=C(OC([H])([H])[H])C([H])=C([H])C(Cl)=C1[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(C([H])=C1[H])S(=O)(=O)N([H])C(=O)N([H])[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])O
- Reactions
- Glyburide 2-trans-hydroxycyclohexyl glyburide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 218.7334077 predictedDarkChem Lite v0.1.0 [M-H]- 209.67262 predictedDeepCCS 1.0 (2019) [M+H]+ 218.7765077 predictedDarkChem Lite v0.1.0 [M+H]+ 212.06819 predictedDeepCCS 1.0 (2019) [M+Na]+ 219.1937077 predictedDarkChem Lite v0.1.0 [M+Na]+ 217.98071 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060936
- ChemSpider
- 35031824
- ZINC
- ZINC000013478606
- Predicted Properties
Property Value Source Water Solubility 0.0178 mg/mL ALOGPS logP 2.25 ALOGPS logP 2.72 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 4.31 Chemaxon pKa (Strongest Basic) -1.4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 133.83 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 128.34 m3·mol-1 Chemaxon Polarizability 52.02 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon