chempirical

Sotagliflozin

C21H25ClO5SCAS 1018899-04-1424.94 g/mol

Open in Covalent MOL file
OOSOHOHHOCl
AlcoholAryl halideEtherSulfide

Properties

Molecular formula
C21H25ClO5S
Molar mass
424.94 g/mol
Exact mass
424.1111 Da
logP
3.17Crippen estimate
Polar surface area
79.2 Ų
H-bond donors / acceptors
3 / 6
Rotatable bonds
6
Stereocentres
S, R, S, R, Rin SMILES atom order

Identifiers

CAS number
1018899-04-1
SMILES
CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey
QKDRXGFQVGOQKS-CRSSMBPESA-N
InChI
InChI=1S/C21H25ClO5S/c1-3-26-15-7-4-12(5-8-15)10-14-11-13(6-9-16(14)22)20-18(24)17(23)19(25)21(27-20)28-2/h4-9,11,17-21,23-25H,3,10H2,1-2H3/t17-,18-,19+,20+,21-/m1/s1

Weigh it out

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

Names and synonyms

5 names
  • β-L-Xylopyranoside, methyl 5-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-thio-, (5S)-
  • (5S)-Methyl 5-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-thio-β-L-xylopyranoside
  • LP 802034
  • LX 4211
  • Zynquista

Work with Sotagliflozin

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

Dapagliflozin461432-26-873 % similar (1S)-1,5-Anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-D-glucitol (S)-propane-1,2-diol (1:1) monohydrate960404-48-266 % similar 4-Bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene461432-23-551 % similar Empagliflozin864070-44-051 % similar 4-Iodo-1-chloro-2-(4-ethoxybenzyl)benzene1103738-29-950 % similar (2R,3R,4R,5S,6S)-2-(Acetoxymethyl)-6-[4-chloro-3-(4-ethoxybenzyl)phenyl]tetrahydro-2H-pyran-3,4,5-triyl triacetate461432-25-749 % similar Ertugliflozin1210344-57-247 % similar Methyl 1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-α-D-glucopyranoside714269-57-545 % similar

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

Elsewhere

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