Metabolite 3-trans-Hydroxycyclohexyl glyburide
- Name
- 3-trans-Hydroxycyclohexyl glyburide
- Description
- Not Available
- Structure
Structure for 3-trans-Hydroxycyclohexyl glyburide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 510.0
Monoisotopic: 509.1387345 - Chemical Formula
- C23H28ClN3O6S
- InChI Key
- VFBAJFAMXTVSQA-ROUUACIJSA-N
- InChI
- InChI=1S/C23H28ClN3O6S/c1-33-21-10-7-16(24)13-20(21)22(29)25-12-11-15-5-8-19(9-6-15)34(31,32)27-23(30)26-17-3-2-4-18(28)14-17/h5-10,13,17-18,28H,2-4,11-12,14H2,1H3,(H,25,29)(H2,26,27,30)/t17-,18-/m0/s1
- IUPAC Name
- 5-chloro-N-(2-{4-[({[(1S,3S)-3-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])(O)C1([H])[H]
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 202.75569 predictedDeepCCS 1.0 (2019) [M+H]+ 204.4794 predictedDeepCCS 1.0 (2019) [M+Na]+ 210.90508 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 48061445
- ZINC
- ZINC000033902934
- Predicted Properties
Property Value Source Water Solubility 0.0183 mg/mL ALOGPS logP 2.24 ALOGPS logP 2.33 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 4.32 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 128.61 m3·mol-1 Chemaxon Polarizability 51.22 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