4-[[2-(azepan-1-yl)-2-(1,3-benzodioxol-5-yl)ethyl]sulfamoyl]benzoic acid

Systemtic Name: 4-[[2-(azepan-1-yl)-2-(1,3-benzodioxol-5-yl)ethyl]sulfamoyl]benzoic acid Openeye Name: 4-[[2-(azepan-1-yl)-2-(1,3-benzodioxol-5-yl)ethyl]sulfamoyl]benzoic acid CAS Name: 4-[[2-(1-azepanyl)-2-(1,3-benzodioxol-5-yl)ethyl]sulfamoyl]benzoic acid IUPAC Name: 4-[[2-(azepan-1-yl)-2-(1,3-benzodioxol-5-yl)ethyl]sulfamoyl]benzoic acid Traditional Name: 4-[[2-(azepan-1-yl)-2-(1,3-benzodioxol-5-yl)ethyl]sulfamoyl]benzoic acid Formula: C22H26N2O6S MolecularWeight: 446.51664

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(CNS(=O)(=O)C2=CC=C(C=C2)C(=O)O)C3=CC4=C(C=C3)OCO4

Isomeric SMILES

C1CCCN(CC1)C(CNS(=O)(=O)C2=CC=C(C=C2)C(=O)O)C3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C22H26N2O6S/c25-22(26)16-5-8-18(9-6-16)31(27,28)23-14-19(24-11-3-1-2-4-12-24)17-7-10-20-21(13-17)30-15-29-20/h5-10,13,19,23H,1-4,11-12,14-15H2,(H,25,26)