chempirical

Methyl 2-([[3,5-di(trifluoromethyl)phenyl]sulfonyl]amino)-4-(methylthio)butanoate

C14H15F6NO4S2CAS 175202-21-8439.39 g/mol

Open in Covalent MOL file
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Alkyl halideEsterSulfideSulfonamide

Properties

Molecular formula
C14H15F6NO4S2
Molar mass
439.39 g/mol
Exact mass
439.0347 Da
logP
3.30Crippen estimate
Polar surface area
72.5 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
7
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
175202-21-8
SMILES
COC(=O)[C@H](CCSC)NS(=O)(=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
InChIKey
RGAYLERNFQMFEZ-NSHDSACASA-N
InChI
InChI=1S/C14H15F6NO4S2/c1-25-12(22)11(3-4-26-2)21-27(23,24)10-6-8(13(15,16)17)5-9(7-10)14(18,19)20/h5-7,11,21H,3-4H2,1-2H3/t11-/m0/s1

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

Names and synonyms

1 names
  • N-[3,5-Bis(trifluoromethyl)benzenesulfonyl]-L-methionine methyl ester

Work with Methyl 2-([[3,5-di(trifluoromethyl)phenyl]sulfonyl]amino)-4-(methylthio)butanoate

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

N-[4-(Trifluoromethyl)benzoyl]-L-methionine methyl ester175202-25-257 % similar α-N-Tosyl-L-arginine methyl ester hydrochloride1784-03-842 % similar α-Tosyl-L-arginine methyl ester901-47-342 % similar Methionine methyl ester hydrochloride2491-18-137 % similar Methyl 3,5-bistrifluoromethylbenzoate26107-80-236 % similar 3,5-Bis(trifluoromethyl)benzenesulphonylguanidine175136-69-333 % similar Methyl pipecolinate41994-45-032 % similar N-(Triphenylmethyl)-L-serine methyl ester4465-44-531 % similar

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

Elsewhere

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