chempirical

1,3-Dioxolane-4-methanol, 2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-, 4-(4-methylbenzenesulfonate), (2R,4R)-rel-

C21H20Cl2N2O5SCAS 134071-44-6483.36 g/mol

Open in Covalent MOL file
SOOOONNClClO
AcetalAryl halideEtherSulfonate ester

Properties

Molecular formula
C21H20Cl2N2O5S
Molar mass
483.36 g/mol
Exact mass
482.0470 Da
logP
4.17Crippen estimate
Polar surface area
79.7 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
7
Stereocentres
S, Sin SMILES atom order

Identifiers

CAS number
134071-44-6
SMILES
Cc1ccc(S(=O)(=O)OC[C@@H]2CO[C@@](Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)cc1
InChIKey
WAXNIYHZFWRPGS-AURADERDNA-N
InChI
InChI=1/C21H20Cl2N2O5S/c1-15-2-5-18(6-3-15)31(26,27)29-12-17-11-28-21(30-17,13-25-9-8-24-14-25)19-7-4-16(22)10-20(19)23/h2-10,14,17H,11-13H2,1H3/t17-,21+/s2

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Names and synonyms

2 names
  • 1,3-Dioxolane-4-methanol, 2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-, 4-methylbenzenesulfonate (ester), cis-
  • 1,3-Dioxolane-4-methanol, 2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-, 4-methylbenzenesulfonate (ester), (2R,4R)-rel-

Work with 1,3-Dioxolane-4-methanol, 2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-, 4-(4-methylbenzenesulfonate), (2R,4R)-rel-

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

Ketoconazole65277-42-155 % similar 1,3-Dioxolane-4-methanol, 2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-, 4-methanesulfonate, (2R,4R)-rel-67914-86-754 % similar Elubiol67914-69-652 % similar Propiconazole60207-90-146 % similar Terconazole67915-31-540 % similar 2-(Bromomethyl)-2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolane60207-89-840 % similar (R)-Glycidyl tosylate113826-06-539 % similar (S)-Glycidyl tosylate70987-78-939 % similar

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

Elsewhere

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