3-nitro-4-(phenethylamino)-N-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)benzenesulfonamide

Systemtic Name: 3-nitro-4-(phenethylamino)-N-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)benzenesulfonamide Openeye Name: 3-nitro-4-(phenethylamino)-N-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)benzenesulfonamide CAS Name: 3-nitro-4-(phenethylamino)-N-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)benzenesulfonamide IUPAC Name: 3-nitro-4-(phenethylamino)-N-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)benzenesulfonamide Traditional Name: 3-nitro-4-(phenethylamino)-N-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)benzenesulfonamide Formula: C20H25N4O4S+ MolecularWeight: 417.5019

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(=[NH+]CC1)NS(=O)(=O)C2=CC(=C(C=C2)NCCC3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

C1CCC(=[NH+]CC1)NS(=O)(=O)C2=CC(=C(C=C2)NCCC3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C20H24N4O4S/c25-24(26)19-15-17(29(27,28)23-20-9-5-2-6-13-22-20)10-11-18(19)21-14-12-16-7-3-1-4-8-16/h1,3-4,7-8,10-11,15,21H,2,5-6,9,12-14H2,(H,22,23)/p+1