N-[[4-[4-(diphenylmethyl)piperazin-1-yl]sulfonylphenyl]carbamothioyl]-3,5-dinitro-benzamide

Systemtic Name: N-[[4-[4-(diphenylmethyl)piperazin-1-yl]sulfonylphenyl]carbamothioyl]-3,5-dinitro-benzamide Openeye Name: N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3,5-dinitro-benzamide CAS Name: N-[[4-[[4-(diphenylmethyl)-1-piperazinyl]sulfonyl]anilino]-sulfanylidenemethyl]-3,5-dinitrobenzamide IUPAC Name: N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3,5-dinitrobenzamide Traditional Name: N-[[4-(4-benzhydrylpiperazino)sulfonylphenyl]thiocarbamoyl]-3,5-dinitro-benzamide Formula: C31H28N6O7S2 MolecularWeight: 660.72002

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C(C2=CC=CC=C2)C3=CC=CC=C3)S(=O)(=O)C4=CC=C(C=C4)NC(=S)NC(=O)C5=CC(=CC(=C5)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C1CN(CCN1C(C2=CC=CC=C2)C3=CC=CC=C3)S(=O)(=O)C4=CC=C(C=C4)NC(=S)NC(=O)C5=CC(=CC(=C5)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C31H28N6O7S2/c38-30(24-19-26(36(39)40)21-27(20-24)37(41)42)33-31(45)32-25-11-13-28(14-12-25)46(43,44)35-17-15-34(16-18-35)29(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,19-21,29H,15-18H2,(H2,32,33,38,45)