4-(4-chlorophenyl)sulfanyl-N-(4-methylpiperazin-4-ium-1-yl)-3-nitro-benzamide

Systemtic Name: 4-(4-chlorophenyl)sulfanyl-N-(4-methylpiperazin-4-ium-1-yl)-3-nitro-benzamide Openeye Name: 4-(4-chlorophenyl)sulfanyl-N-(4-methylpiperazin-4-ium-1-yl)-3-nitro-benzamide CAS Name: 4-[(4-chlorophenyl)thio]-N-(4-methyl-1-piperazin-4-iumyl)-3-nitrobenzamide IUPAC Name: 4-(4-chlorophenyl)sulfanyl-N-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzamide Traditional Name: 4-[(4-chlorophenyl)thio]-N-(4-methylpiperazin-4-ium-1-yl)-3-nitro-benzamide Formula: C18H20ClN4O3S+ MolecularWeight: 407.8944

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)NC(=O)C2=CC(=C(C=C2)SC3=CC=C(C=C3)Cl)[N+](=O)[O-]

Isomeric SMILES

C[NH+]1CCN(CC1)NC(=O)C2=CC(=C(C=C2)SC3=CC=C(C=C3)Cl)[N+](=O)[O-]

InChI

InChI=1S/C18H19ClN4O3S/c1-21-8-10-22(11-9-21)20-18(24)13-2-7-17(16(12-13)23(25)26)27-15-5-3-14(19)4-6-15/h2-7,12H,8-11H2,1H3,(H,20,24)/p+1