N-[(2S)-2-(azepan-1-ium-1-yl)-2-thiophen-2-yl-ethyl]-1,3-benzodioxole-5-sulfonamide

Systemtic Name: N-[(2S)-2-(azepan-1-ium-1-yl)-2-thiophen-2-yl-ethyl]-1,3-benzodioxole-5-sulfonamide Openeye Name: N-[(2S)-2-(azepan-1-ium-1-yl)-2-(2-thienyl)ethyl]-1,3-benzodioxole-5-sulfonamide CAS Name: N-[(2S)-2-(1-azepan-1-iumyl)-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-sulfonamide IUPAC Name: N-[(2S)-2-(azepan-1-ium-1-yl)-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-sulfonamide Traditional Name: N-[(2S)-2-(azepan-1-ium-1-yl)-2-(2-thienyl)ethyl]-1,3-benzodioxole-5-sulfonamide Formula: C19H25N2O4S2+ MolecularWeight: 409.5428

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)C(CNS(=O)(=O)C2=CC3=C(C=C2)OCO3)C4=CC=CS4

Isomeric SMILES

C1CCC[NH+](CC1)[C@@H](CNS(=O)(=O)C2=CC3=C(C=C2)OCO3)C4=CC=CS4

InChI

InChI=1S/C19H24N2O4S2/c22-27(23,15-7-8-17-18(12-15)25-14-24-17)20-13-16(19-6-5-11-26-19)21-9-3-1-2-4-10-21/h5-8,11-12,16,20H,1-4,9-10,13-14H2/p+1/t16-/m0/s1