ethyl 4-[5-[(4-bromophenyl)-methylsulfonyl-amino]-4-ethoxycarbothioylsulfanyl-pentanoyl]piperazine-1-carboxylate

Systemtic Name: ethyl 4-[5-[(4-bromophenyl)-methylsulfonyl-amino]-4-ethoxycarbothioylsulfanyl-pentanoyl]piperazine-1-carboxylate Openeye Name: ethyl 4-[5-(4-bromo-N-methylsulfonyl-anilino)-4-ethoxycarbothioylsulfanyl-pentanoyl]piperazine-1-carboxylate CAS Name: 4-[5-(4-bromo-N-methylsulfonylanilino)-4-[[ethoxy(sulfanylidene)methyl]thio]-1-oxopentyl]-1-piperazinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-[5-(4-bromo-N-methylsulfonylanilino)-4-ethoxycarbothioylsulfanylpentanoyl]piperazine-1-carboxylate Traditional Name: 4-[5-(4-bromo-N-mesyl-anilino)-4-(ethoxycarbothioylthio)pentanoyl]piperazine-1-carboxylic acid ethyl ester Formula: C22H32BrN3O6S3 MolecularWeight: 610.60498

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CCN(CC1)C(=O)CCC(CN(C2=CC=C(C=C2)Br)S(=O)(=O)C)SC(=S)OCC

Isomeric SMILES

CCOC(=O)N1CCN(CC1)C(=O)CCC(CN(C2=CC=C(C=C2)Br)S(=O)(=O)C)SC(=S)OCC

InChI

InChI=1S/C22H32BrN3O6S3/c1-4-31-21(28)25-14-12-24(13-15-25)20(27)11-10-19(34-22(33)32-5-2)16-26(35(3,29)30)18-8-6-17(23)7-9-18/h6-9,19H,4-5,10-16H2,1-3H3