4-ethoxy-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-benzamide

Systemtic Name: 4-ethoxy-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-benzamide Openeye Name: 4-ethoxy-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-benzamide CAS Name: 4-ethoxy-N-[[4-(4-methylsulfonyl-1-piperazinyl)anilino]-sulfanylidenemethyl]-3-nitrobenzamide IUPAC Name: 4-ethoxy-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitrobenzamide Traditional Name: 4-ethoxy-N-[[4-(4-mesylpiperazino)phenyl]thiocarbamoyl]-3-nitro-benzamide Formula: C21H25N5O6S2 MolecularWeight: 507.5831

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)C(=O)NC(=S)NC2=CC=C(C=C2)N3CCN(CC3)S(=O)(=O)C)[N+](=O)[O-]

Isomeric SMILES

CCOC1=C(C=C(C=C1)C(=O)NC(=S)NC2=CC=C(C=C2)N3CCN(CC3)S(=O)(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C21H25N5O6S2/c1-3-32-19-9-4-15(14-18(19)26(28)29)20(27)23-21(33)22-16-5-7-17(8-6-16)24-10-12-25(13-11-24)34(2,30)31/h4-9,14H,3,10-13H2,1-2H3,(H2,22,23,27,33)