methanesulfonic acid; 5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carboxamide

Systemtic Name: methanesulfonic acid; 5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carboxamide Openeye Name: methanesulfonic acid; 5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carboxamide CAS Name: methanesulfonic acid; 5-(4-methyl-1-piperazinyl)-5,6-dihydrobenzo[b][1]benzothiepin-3-carboxamide IUPAC Name: methanesulfonic acid; 5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carboxamide Traditional Name: mesylic acid; 5-(4-methylpiperazino)-5,6-dihydrobenzo[b][1]benzothiepin-3-carboxamide Formula: C22H31N3O7S3 MolecularWeight: 545.69244

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)C(=O)N.CS(=O)(=O)O.CS(=O)(=O)O

Isomeric SMILES

CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)C(=O)N.CS(=O)(=O)O.CS(=O)(=O)O

InChI

InChI=1S/C20H23N3OS.2CH4O3S/c1-22-8-10-23(11-9-22)17-13-14-4-2-3-5-18(14)25-19-7-6-15(20(21)24)12-16(17)19;2*1-5(2,3)4/h2-7,12,17H,8-11,13H2,1H3,(H2,21,24);2*1H3,(H,2,3,4)