N-tert-butyl-3-nitro-4-[[3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]amino]benzenesulfonamide

Systemtic Name: N-tert-butyl-3-nitro-4-[[3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]amino]benzenesulfonamide Openeye Name: N-tert-butyl-3-nitro-4-[3-(pyrrolidin-1-ium-1-ylmethyl)anilino]benzenesulfonamide CAS Name: N-tert-butyl-3-nitro-4-[3-(1-pyrrolidin-1-iumylmethyl)anilino]benzenesulfonamide IUPAC Name: N-tert-butyl-3-nitro-4-[3-(pyrrolidin-1-ium-1-ylmethyl)anilino]benzenesulfonamide Traditional Name: N-tert-butyl-3-nitro-4-[3-(pyrrolidin-1-ium-1-ylmethyl)anilino]benzenesulfonamide Formula: C21H29N4O4S+ MolecularWeight: 433.54436

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NS(=O)(=O)C1=CC(=C(C=C1)NC2=CC=CC(=C2)C[NH+]3CCCC3)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)NS(=O)(=O)C1=CC(=C(C=C1)NC2=CC=CC(=C2)C[NH+]3CCCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H28N4O4S/c1-21(2,3)23-30(28,29)18-9-10-19(20(14-18)25(26)27)22-17-8-6-7-16(13-17)15-24-11-4-5-12-24/h6-10,13-14,22-23H,4-5,11-12,15H2,1-3H3/p+1