2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-ium-1-yl]-N-tert-butyl-ethanamide

Systemtic Name: 2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-ium-1-yl]-N-tert-butyl-ethanamide Openeye Name: 2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-ium-1-yl]-N-tert-butyl-acetamide CAS Name: 2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-ium-1-yl]-N-tert-butylacetamide IUPAC Name: 2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-ium-1-yl]-N-tert-butylacetamide Traditional Name: N-tert-butyl-2-(4-piazthiol-4-ylsulfonyl-1,4-diazepan-1-ium-1-yl)acetamide Formula: C17H26N5O3S2+ MolecularWeight: 412.55004

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)S(=O)(=O)C2=CC=CC3=NSN=C32

Isomeric SMILES

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)S(=O)(=O)C2=CC=CC3=NSN=C32

InChI

InChI=1S/C17H25N5O3S2/c1-17(2,3)18-15(23)12-21-8-5-9-22(11-10-21)27(24,25)14-7-4-6-13-16(14)20-26-19-13/h4,6-7H,5,8-12H2,1-3H3,(H,18,23)/p+1