methyl 1-(4-methoxyphenyl)sulfonyl-4-[(phenylmethyl)carbamothioyl]piperazine-2-carboxylate

Systemtic Name: methyl 1-(4-methoxyphenyl)sulfonyl-4-[(phenylmethyl)carbamothioyl]piperazine-2-carboxylate Openeye Name: methyl 4-(benzylcarbamothioyl)-1-(4-methoxyphenyl)sulfonyl-piperazine-2-carboxylate CAS Name: 1-(4-methoxyphenyl)sulfonyl-4-[[(phenylmethyl)amino]-sulfanylidenemethyl]-2-piperazinecarboxylic acid methyl ester IUPAC Name: methyl 4-(benzylcarbamothioyl)-1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxylate Traditional Name: 4-(benzylthiocarbamoyl)-1-(4-methoxyphenyl)sulfonyl-piperazine-2-carboxylic acid methyl ester Formula: C21H25N3O5S2 MolecularWeight: 463.5703

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2C(=O)OC)C(=S)NCC3=CC=CC=C3

Isomeric SMILES

COC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2C(=O)OC)C(=S)NCC3=CC=CC=C3

InChI

InChI=1S/C21H25N3O5S2/c1-28-17-8-10-18(11-9-17)31(26,27)24-13-12-23(15-19(24)20(25)29-2)21(30)22-14-16-6-4-3-5-7-16/h3-11,19H,12-15H2,1-2H3,(H,22,30)