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

Systemtic Name: methanesulfonic acid; 5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carboxamide; hydrate Openeye Name: methanesulfonic acid; 5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carboxamide; hydrate CAS Name: methanesulfonic acid; 5-(4-methyl-1-piperazinyl)-5,6-dihydrobenzo[b][1]benzothiepin-3-carboxamide; hydrate IUPAC Name: methanesulfonic acid; 5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carboxamide; hydrate Traditional Name: mesylic acid; 5-(4-methylpiperazino)-5,6-dihydrobenzo[b][1]benzothiepin-3-carboxamide; hydrate Formula: C21H29N3O5S2 MolecularWeight: 467.60206

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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.O

Isomeric SMILES

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

InChI

InChI=1S/C20H23N3OS.CH4O3S.H2O/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;1-5(2,3)4;/h2-7,12,17H,8-11,13H2,1H3,(H2,21,24);1H3,(H,2,3,4);1H2