O-ethyl [5-(4-bromophenyl)-1-[methylsulfonyl(phenyl)amino]-5-oxidanylidene-pentan-2-yl]sulfanylmethanethioate

Systemtic Name: O-ethyl [5-(4-bromophenyl)-1-[methylsulfonyl(phenyl)amino]-5-oxidanylidene-pentan-2-yl]sulfanylmethanethioate Openeye Name: O-ethyl [4-(4-bromophenyl)-1-[(N-methylsulfonylanilino)methyl]-4-oxo-butyl]sulfanylmethanethioate CAS Name: [[5-(4-bromophenyl)-1-(N-methylsulfonylanilino)-5-oxopentan-2-yl]thio]methanethioic acid O-ethyl ester IUPAC Name: O-ethyl [5-(4-bromophenyl)-1-(N-methylsulfonylanilino)-5-oxopentan-2-yl]sulfanylmethanethioate Traditional Name: [[4-(4-bromophenyl)-4-keto-1-[(N-mesylanilino)methyl]butyl]thio]methanethioic acid O-ethyl ester Formula: C21H24BrNO4S3 MolecularWeight: 530.51856

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=S)SC(CCC(=O)C1=CC=C(C=C1)Br)CN(C2=CC=CC=C2)S(=O)(=O)C

Isomeric SMILES

CCOC(=S)SC(CCC(=O)C1=CC=C(C=C1)Br)CN(C2=CC=CC=C2)S(=O)(=O)C

InChI

InChI=1S/C21H24BrNO4S3/c1-3-27-21(28)29-19(13-14-20(24)16-9-11-17(22)12-10-16)15-23(30(2,25)26)18-7-5-4-6-8-18/h4-12,19H,3,13-15H2,1-2H3