N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

Systemtic Name: N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide Openeye Name: N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide CAS Name: N-[[2-(1-pyrrolidin-1-iumylmethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-sulfonamide IUPAC Name: N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide Traditional Name: N-[2-(pyrrolidin-1-ium-1-ylmethyl)benzyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-sulfonamide Formula: C21H27N2O4S+ MolecularWeight: 403.51508

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](C1)CC2=CC=CC=C2CNS(=O)(=O)C3=CC4=C(C=C3)OCCCO4

Isomeric SMILES

C1CC[NH+](C1)CC2=CC=CC=C2CNS(=O)(=O)C3=CC4=C(C=C3)OCCCO4

InChI

InChI=1S/C21H26N2O4S/c24-28(25,19-8-9-20-21(14-19)27-13-5-12-26-20)22-15-17-6-1-2-7-18(17)16-23-10-3-4-11-23/h1-2,6-9,14,22H,3-5,10-13,15-16H2/p+1