methanesulfonic acid; 1-(3-pyridin-2-ylsulfonylphenyl)-1,4-diazepane

Systemtic Name: methanesulfonic acid; 1-(3-pyridin-2-ylsulfonylphenyl)-1,4-diazepane Openeye Name: methanesulfonic acid; 1-[3-(2-pyridylsulfonyl)phenyl]-1,4-diazepane CAS Name: methanesulfonic acid; 1-[3-(2-pyridinylsulfonyl)phenyl]-1,4-diazepane IUPAC Name: methanesulfonic acid; 1-(3-pyridin-2-ylsulfonylphenyl)-1,4-diazepane Traditional Name: mesylic acid; 1-[3-(2-pyridylsulfonyl)phenyl]-1,4-diazepane Formula: C17H23N3O5S2 MolecularWeight: 413.51162

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)O.C1CNCCN(C1)C2=CC(=CC=C2)S(=O)(=O)C3=CC=CC=N3

Isomeric SMILES

CS(=O)(=O)O.C1CNCCN(C1)C2=CC(=CC=C2)S(=O)(=O)C3=CC=CC=N3

InChI

InChI=1S/C16H19N3O2S.CH4O3S/c20-22(21,16-7-1-2-9-18-16)15-6-3-5-14(13-15)19-11-4-8-17-10-12-19;1-5(2,3)4/h1-3,5-7,9,13,17H,4,8,10-12H2;1H3,(H,2,3,4)