4-[2-(tert-butylamino)-2-oxidanylidene-ethyl]-N-(4-sulfamoylphenyl)-1,4-diazepan-4-ium-1-carboxamide

Systemtic Name: 4-[2-(tert-butylamino)-2-oxidanylidene-ethyl]-N-(4-sulfamoylphenyl)-1,4-diazepan-4-ium-1-carboxamide Openeye Name: 4-[2-(tert-butylamino)-2-oxo-ethyl]-N-(4-sulfamoylphenyl)-1,4-diazepan-4-ium-1-carboxamide CAS Name: 4-[2-(tert-butylamino)-2-oxoethyl]-N-(4-sulfamoylphenyl)-1,4-diazepan-4-ium-1-carboxamide IUPAC Name: 4-[2-(tert-butylamino)-2-oxoethyl]-N-(4-sulfamoylphenyl)-1,4-diazepan-4-ium-1-carboxamide Traditional Name: 4-[2-(tert-butylamino)-2-keto-ethyl]-N-(4-sulfamoylphenyl)-1,4-diazepan-4-ium-1-carboxamide Formula: C18H30N5O4S+ MolecularWeight: 412.5269

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)N

Isomeric SMILES

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)N

InChI

InChI=1S/C18H29N5O4S/c1-18(2,3)21-16(24)13-22-9-4-10-23(12-11-22)17(25)20-14-5-7-15(8-6-14)28(19,26)27/h5-8H,4,9-13H2,1-3H3,(H,20,25)(H,21,24)(H2,19,26,27)/p+1