N-[(2S)-2-(azepan-1-ium-1-yl)-2-thiophen-3-yl-ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

Systemtic Name: N-[(2S)-2-(azepan-1-ium-1-yl)-2-thiophen-3-yl-ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide Openeye Name: N-[(2S)-2-(azepan-1-ium-1-yl)-2-(3-thienyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide CAS Name: N-[(2S)-2-(1-azepan-1-iumyl)-2-(3-thiophenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide IUPAC Name: N-[(2S)-2-(azepan-1-ium-1-yl)-2-thiophen-3-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide Traditional Name: N-[(2S)-2-(azepan-1-ium-1-yl)-2-(3-thienyl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide Formula: C20H27N2O4S2+ MolecularWeight: 423.56938

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)C(CNS(=O)(=O)C2=CC3=C(C=C2)OCCO3)C4=CSC=C4

Isomeric SMILES

C1CCC[NH+](CC1)[C@H](CNS(=O)(=O)C2=CC3=C(C=C2)OCCO3)C4=CSC=C4

InChI

InChI=1S/C20H26N2O4S2/c23-28(24,17-5-6-19-20(13-17)26-11-10-25-19)21-14-18(16-7-12-27-15-16)22-8-3-1-2-4-9-22/h5-7,12-13,15,18,21H,1-4,8-11,14H2/p+1/t18-/m1/s1