[2-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]amino]-2-oxidanylidene-ethyl] N-phenylazepane-1-carboximidothioate

Systemtic Name: [2-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]amino]-2-oxidanylidene-ethyl] N-phenylazepane-1-carboximidothioate Openeye Name: [2-[2-(4-methylsulfonylpiperazin-1-yl)anilino]-2-oxo-ethyl] N-phenylazepane-1-carboximidothioate CAS Name: N-phenyl-1-azepanecarboximidothioic acid [2-[2-(4-methylsulfonyl-1-piperazinyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[2-(4-methylsulfonylpiperazin-1-yl)anilino]-2-oxoethyl] N-phenylazepane-1-carboximidothioate Traditional Name: N-phenylazepane-1-carboximidothioic acid [2-keto-2-[2-(4-mesylpiperazino)anilino]ethyl] ester Formula: C26H35N5O3S2 MolecularWeight: 529.7178

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)N1CCN(CC1)C2=CC=CC=C2NC(=O)CSC(=NC3=CC=CC=C3)N4CCCCCC4

Isomeric SMILES

CS(=O)(=O)N1CCN(CC1)C2=CC=CC=C2NC(=O)CSC(=NC3=CC=CC=C3)N4CCCCCC4

InChI

InChI=1S/C26H35N5O3S2/c1-36(33,34)31-19-17-29(18-20-31)24-14-8-7-13-23(24)28-25(32)21-35-26(27-22-11-5-4-6-12-22)30-15-9-2-3-10-16-30/h4-8,11-14H,2-3,9-10,15-21H2,1H3,(H,28,32)