3-(azepan-1-ylcarbonyl)-4-methoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide

Systemtic Name: 3-(azepan-1-ylcarbonyl)-4-methoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide Openeye Name: 3-(azepane-1-carbonyl)-4-methoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide CAS Name: 3-[1-azepanyl(oxo)methyl]-4-methoxy-N-[3-(1-pyrrolidin-1-iumyl)propyl]benzenesulfonamide IUPAC Name: 3-(azepane-1-carbonyl)-4-methoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide Traditional Name: 3-(azepane-1-carbonyl)-4-methoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide Formula: C21H34N3O4S+ MolecularWeight: 424.57736

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)S(=O)(=O)NCCC[NH+]2CCCC2)C(=O)N3CCCCCC3

Isomeric SMILES

COC1=C(C=C(C=C1)S(=O)(=O)NCCC[NH+]2CCCC2)C(=O)N3CCCCCC3

InChI

InChI=1S/C21H33N3O4S/c1-28-20-10-9-18(17-19(20)21(25)24-15-4-2-3-5-16-24)29(26,27)22-11-8-14-23-12-6-7-13-23/h9-10,17,22H,2-8,11-16H2,1H3/p+1