Physicochemical Properties
| Molecular Formula | C24H19CL2F3N2O5S |
| Molecular Weight | 575.38 |
| Exact Mass | 574.034 |
| CAS # | 2088956-21-0 |
| PubChem CID | 126694105 |
| Appearance | Off-white to pink solid powder |
| Density | 1.6±0.1 g/cm3 |
| Boiling Point | 661.9±65.0 °C at 760 mmHg |
| Flash Point | 354.1±34.3 °C |
| Vapour Pressure | 0.0±2.1 mmHg at 25°C |
| Index of Refraction | 1.655 |
| LogP | 7.23 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 5 |
| Heavy Atom Count | 37 |
| Complexity | 876 |
| Defined Atom Stereocenter Count | 3 |
| SMILES | ClC1C([H])=C([H])C2=C(C=1[H])C1C([H])=C(C([H])=C([H])C=1N2C1([H])C([H])([H])OC([H])([H])C([H])(C1([H])O[H])N([H])S(C1C([H])=C([H])C(=C([H])C=1[H])OC(F)(F)F)(=O)=O)Cl |
| InChi Key | XXCAYCBBVUGGDY-OIBXWCBGSA-N |
| InChi Code | InChI=1S/C24H19Cl2F3N2O5S/c25-13-1-7-20-17(9-13)18-10-14(26)2-8-21(18)31(20)22-12-35-11-19(23(22)32)30-37(33,34)16-5-3-15(4-6-16)36-24(27,28)29/h1-10,19,22-23,30,32H,11-12H2/t19-,22+,23+/m1/s1 |
| Chemical Name | N-[(3R,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide |
| HS Tariff Code | 2934.99.9001 |
| Storage |
Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition | Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs) |
Biological Activity
| ln Vitro | Anticancer agent 7 has anti-proliferative properties. Anticancer agent 7 is beneficial as a therapy for cancer treatment as well as for the treatment of many other diseases[1]. |
| Cell Assay |
Cell Viability Assay[1] Cell Types: H1650 lung cancer cells Tested Concentrations: Incubation Duration: 48 hrs (hours) Experimental Results: IC50 value of 5 μM. |
| References | [1]. Michael Ohlmeyer, et al. Heterocyclic constrained tricyclic sulfonamides as anti-cancer agents. WO2017044569A1. |
Solubility Data
| Solubility (In Vitro) | DMSO: 100 mg/mL (173.80 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (4.34 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.7380 mL | 8.6899 mL | 17.3798 mL | |
| 5 mM | 0.3476 mL | 1.7380 mL | 3.4760 mL | |
| 10 mM | 0.1738 mL | 0.8690 mL | 1.7380 mL |