N-tert-butyl-3-nitro-4-[[(2S)-4-(phenylmethyl)morpholin-4-ium-2-yl]methylamino]benzenesulfonamide

Systemtic Name: N-tert-butyl-3-nitro-4-[[(2S)-4-(phenylmethyl)morpholin-4-ium-2-yl]methylamino]benzenesulfonamide Openeye Name: 4-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methylamino]-N-tert-butyl-3-nitro-benzenesulfonamide CAS Name: N-tert-butyl-3-nitro-4-[[(2S)-4-(phenylmethyl)-2-morpholin-4-iumyl]methylamino]benzenesulfonamide IUPAC Name: 4-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methylamino]-N-tert-butyl-3-nitrobenzenesulfonamide Traditional Name: 4-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methylamino]-N-tert-butyl-3-nitro-benzenesulfonamide Formula: C22H31N4O5S+ MolecularWeight: 463.57034

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NS(=O)(=O)C1=CC(=C(C=C1)NCC2C[NH+](CCO2)CC3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)NS(=O)(=O)C1=CC(=C(C=C1)NC[C@H]2C[NH+](CCO2)CC3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C22H30N4O5S/c1-22(2,3)24-32(29,30)19-9-10-20(21(13-19)26(27)28)23-14-18-16-25(11-12-31-18)15-17-7-5-4-6-8-17/h4-10,13,18,23-24H,11-12,14-16H2,1-3H3/p+1/t18-/m0/s1