4-[4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]-N-methyl-3-nitro-benzenesulfonamide

Systemtic Name: 4-[4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]-N-methyl-3-nitro-benzenesulfonamide Openeye Name: 4-[4-[2-(azepan-1-yl)-2-oxo-ethyl]piperazin-4-ium-1-yl]-N-methyl-3-nitro-benzenesulfonamide CAS Name: 4-[4-[2-(1-azepanyl)-2-oxoethyl]-1-piperazin-4-iumyl]-N-methyl-3-nitrobenzenesulfonamide IUPAC Name: 4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-4-ium-1-yl]-N-methyl-3-nitrobenzenesulfonamide Traditional Name: 4-[4-[2-(azepan-1-yl)-2-keto-ethyl]piperazin-4-ium-1-yl]-N-methyl-3-nitro-benzenesulfonamide Formula: C19H30N5O5S+ MolecularWeight: 440.537

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Descriptors Computed from Structure

Canonical SMILES:

CNS(=O)(=O)C1=CC(=C(C=C1)N2CC[NH+](CC2)CC(=O)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CNS(=O)(=O)C1=CC(=C(C=C1)N2CC[NH+](CC2)CC(=O)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C19H29N5O5S/c1-20-30(28,29)16-6-7-17(18(14-16)24(26)27)22-12-10-21(11-13-22)15-19(25)23-8-4-2-3-5-9-23/h6-7,14,20H,2-5,8-13,15H2,1H3/p+1