2,5-dimethylbenzenesulfonic acid; 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine

Systemtic Name: 2,5-dimethylbenzenesulfonic acid; 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine Openeye Name: 2,5-dimethylbenzenesulfonic acid; 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine CAS Name: 2,5-dimethylbenzenesulfonic acid; 6-(1-piperazinyl)benzo[b][1,4]benzothiazepine IUPAC Name: 2,5-dimethylbenzenesulfonic acid; 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine Traditional Name: 2,5-dimethylbesylic acid; 6-piperazinobenzo[b][1,4]benzothiazepine Formula: C25H27N3O3S2 MolecularWeight: 481.63018

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)S(=O)(=O)O.C1CN(CCN1)C2=NC3=CC=CC=C3SC4=CC=CC=C42

Isomeric SMILES

CC1=CC(=C(C=C1)C)S(=O)(=O)O.C1CN(CCN1)C2=NC3=CC=CC=C3SC4=CC=CC=C42

InChI

InChI=1S/C17H17N3S.C8H10O3S/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15;1-6-3-4-7(2)8(5-6)12(9,10)11/h1-8,18H,9-12H2;3-5H,1-2H3,(H,9,10,11)