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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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