Sotagliflozin

C₂₁H₂₅ClO₅SCAS 1018899-04-1424.94 g/mol

Open in Covalent MOL file

Alcohol Aryl halide Ether Sulfide

Properties

Molecular formula: C₂₁H₂₅ClO₅S
Molar mass: 424.94 g/mol
Exact mass: 424.1111 Da
logP: 3.17Crippen estimate
Polar surface area: 79.2 Å²
H-bond donors / acceptors: 3 / 6
Rotatable bonds: 6
Stereocentres: S, R, S, R, Rin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed25% of notifiers
H315 Causes skin irritation25% of notifiers
H319 Causes serious eye irritation25% of notifiers
H335 May cause respiratory irritation25% of notifiers
H351 Suspected of causing cancer25% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure25% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

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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 (2S,3R,4S,5S)-2-(4-Chloro-3-(4-ethoxybenzyl)phenyl)-6,6-bis(hydroxymethyl)-2-methoxytetrahydro-2H-pyran-3,4,5-triol1528636-39-647 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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