CAS 175202-21-8|methyl (2S)-2-[3,5-bis(trifluoromethyl)benzenesulfonamido]-4-(methylsulfanyl)butanoate|methyl (2S)-2-[3,5-bis(trifluoromethyl)benzenesulfonamido]-4-(methylsulfanyl)butanoate|N-[3,5-B...

General Information

Structure

Molecular Formula

C₁₄H₁₅F₆NO₄S₂

Molecular Mass

439.3936192

Exact Mass

439.03466929

Charge

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

InChIKey

RGAYLERNFQMFEZ-NSHDSACASA-N

Canonic Smiles

COC(=O)[C@@H](NS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)CCSC

Isomeric Smiles

c1(cc(cc(c1)S(=O)(=O)N[C@@H](CCSC)C(=O)OC)C(F)(F)F)C(F)(F)F

Calculated Properties

JChem

Acid pKa

9.761962

H Acceptors

H Donor

LogD (pH = 5.5)

3.4026985

LogD (pH = 7.4)

3.4010515

Log P

3.4027195

Molar Refractivity

87.4963

Polarizability

33.30211

Polar Surface Area

72.47

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

methyl (2S)-2-[3,5-bis(trifluoromethyl)benzenesulfonamido]-4-(methylsulfanyl)butanoate

IUPAC Traditional name

methyl (2S)-2-[3,5-bis(trifluoromethyl)benzenesulfonamido]-4-(methylsulfanyl)butanoate

Synonyms

N-[3,5-Bis(trifluoromethyl)benzenesulfonyl]-L-methionine methyl esterMethyl (2S)-2-{[3,5-bis(trifluoromethyl)phenyl]sulphonamido}-4-(methylsulphanyl)butanoateMethyl (2S)-2-({[3,5-bis(trifluoromethyl)phenyl]sulphonyl}amino)-4-(methylthio)butanoate 97%Methyl (2S)-2-{[3,5-bis(trifluoromethyl)phenyl]sulphonamido}-4-(methylthio)butanoateN-{[3,5-Bis(trifluoromethyl)phenyl]sulphonyl}-L-methionine methyl ester

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem CID

PubChem SID

Registration numbers

Properties