Dabrafenib mesylate

C₂₄H₂₄F₃N₅O₅S₃CAS 1195768-06-9615.66 g/mol

Open in Covalent MOL file

Aryl halide Sulfonamide Sulfonic acid

Properties

Molecular formula: C₂₄H₂₄F₃N₅O₅S₃
Molar mass: 615.66 g/mol
Exact mass: 615.0892 Da
logP: 4.70Crippen estimate
Polar surface area: 166.0 Å²
H-bond donors / acceptors: 4 / 8
Rotatable bonds: 5

Hazards

Danger

H315 Causes skin irritation66.7% of notifiers
H318 Causes serious eye damage66.7% of notifiers
H351 Suspected of causing cancer66.7% of notifiers
H361 Suspected of damaging fertility or the unborn child66.7% of notifiers
H361fd Suspected of damaging fertility; Suspected of damaging the unborn child33.3% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure100% of notifiers
H400 Very toxic to aquatic life100% of notifiers
H411 Toxic to aquatic life with long lasting effects100% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P264, P264+P265, P273, P280, P302+P352, P305+P354+P338, P317, P318, P319, P321, P332+P317, P362+P364, P391, P405, P501

Identifiers

CAS number

1195768-06-9

SMILES

CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2cc[nH]c(=N)n2)s1.CS(=O)(=O)O

InChIKey

YKGMKSIHIVVYKY-UHFFFAOYSA-N

InChI

InChI=1S/C23H20F3N5O2S2.CH4O3S/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25;1-5(2,3)4/h4-11,31H,1-3H3,(H2,27,28,29);1H3,(H,2,3,4)

Weigh it out

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

Names and synonyms

4 names

Benzenesulfonamide, N-[3-[5-(2-amino-4-pyrimidinyl)-2-(1,1-dimethylethyl)-4-thiazolyl]-2-fluorophenyl]-2,6-difluoro-, methanesulfonate (1:1)
GSK 2118436 methanesulfonate salt
GSK 2118436B
N-[3-[5-(2-Aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide methanesulfonic acid

Work with Dabrafenib mesylate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Methanesulfonic acid75-75-2Free acid Dabrafenib1195765-45-7Free base Dihydroergotamine mesylate6190-39-2Salt Doxazosin mesylate77883-43-3Salt Deferoxamine mesylate138-14-7Salt Benztropine mesylate132-17-2Salt Tricaine methanesulfonate886-86-2Salt Bromocriptine mesylate22260-51-1Salt Almitrine bismesylate29608-49-9Salt Gabexate mesilate56974-61-9Salt Imatinib mesylate220127-57-1Salt Phentolamine methanesulfonate65-28-1Salt

Similar compounds

Methyl 3-[[(2,6-difluorophenyl)sulfonyl]amino]-2-fluorobenzoate1195768-19-435 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook