N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3,5-dinitro-benzamide

Systemtic Name: N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3,5-dinitro-benzamide Openeye Name: N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3,5-dinitro-benzamide CAS Name: N-[[4-(1-azepanylsulfonyl)anilino]-sulfanylidenemethyl]-3,5-dinitrobenzamide IUPAC Name: N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide Traditional Name: N-[[4-(azepan-1-ylsulfonyl)phenyl]thiocarbamoyl]-3,5-dinitro-benzamide Formula: C20H21N5O7S2 MolecularWeight: 507.54004

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=S)NC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=S)NC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C20H21N5O7S2/c26-19(14-11-16(24(27)28)13-17(12-14)25(29)30)22-20(33)21-15-5-7-18(8-6-15)34(31,32)23-9-3-1-2-4-10-23/h5-8,11-13H,1-4,9-10H2,(H2,21,22,26,33)