2,5-Anhydro-4-[[[(4-chlorophenyl)sulfonyl]oxy]methyl]-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol

C₂₀H₁₈ClF₂N₃O₄SCAS 175712-02-4469.89 g/mol

Open in Covalent MOL file

Aryl halide Ether Sulfonate ester

Properties

Molecular formula: C₂₀H₁₈ClF₂N₃O₄S
Molar mass: 469.89 g/mol
Exact mass: 469.0675 Da
logP: 3.55Crippen estimate
Polar surface area: 83.3 Å²
H-bond donors / acceptors: 0 / 6
Rotatable bonds: 7
Stereocentres: S, Rin SMILES atom order

Identifiers

CAS number

175712-02-4

SMILES

O=S(=O)(OC[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(F)cc2F)C1)c1ccc(Cl)cc1

InChIKey

WUPORSBDFSRGHD-XOBRGWDASA-N

InChI

InChI=1S/C20H18ClF2N3O4S/c21-15-1-4-17(5-2-15)31(27,28)30-10-14-8-20(29-9-14,11-26-13-24-12-25-26)18-6-3-16(22)7-19(18)23/h1-7,12-14H,8-11H2/t14-,20-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names

D-Threo-Pentitol, 2,5-anhydro-4-[[[(4-chlorophenyl)sulfonyl]oxy]methyl]-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-
Benzenesulfonic acid, 4-chloro-, [5-(2,4-difluorophenyl)tetrahydro-5-(1H-1,2,4-triazol-1-ylmethyl)-3-furanyl]methyl ester, (3S-cis)-

Work with 2,5-Anhydro-4-[[[(4-chlorophenyl)sulfonyl]oxy]methyl]-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,5-Anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol149809-43-883 % similar 2-(2,4-Difluorophenyl)-2,3-epoxy-1-(1H-1,2,4-triazol-1-yl)propane methanesulfonate salt86386-77-851 % similar Fosfluconazole194798-83-949 % similar Posaconazole171228-49-247 % similar 1-((2-(2,4-Difluorophenyl)-3-methyloxiran-2-yl)methyl)-1H-1,2,4-triazole, (2R-cis)-127000-90-245 % similar Fluconazole86386-73-444 % similar 2,3-Butanediol, 2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-, (2R,3R)-, methanesulfonate (1:1)1175536-50-142 % similar 1,3-Dioxolane-4-methanol, 2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-, 4-methanesulfonate, (2R,4R)-rel-67914-86-740 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook