3-[[3-cyano-4,5-dimethyl-6-(2-sulfoethylamino)pyridin-2-yl]-methyl-amino]benzenesulfonic acid

Systemtic Name: 3-[[3-cyano-4,5-dimethyl-6-(2-sulfoethylamino)pyridin-2-yl]-methyl-amino]benzenesulfonic acid Openeye Name: 3-[[3-cyano-4,5-dimethyl-6-(2-sulfoethylamino)-2-pyridyl]-methyl-amino]benzenesulfonic acid CAS Name: 3-[[3-cyano-4,5-dimethyl-6-(2-sulfoethylamino)-2-pyridinyl]-methylamino]benzenesulfonic acid IUPAC Name: 3-[[3-cyano-4,5-dimethyl-6-(2-sulfoethylamino)pyridin-2-yl]-methylamino]benzenesulfonic acid Traditional Name: 3-[[3-cyano-4,5-dimethyl-6-(2-sulfoethylamino)-2-pyridyl]-methyl-amino]besylic acid Formula: C17H20N4O6S2 MolecularWeight: 440.4939

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC(=C1C)NCCS(=O)(=O)O)N(C)C2=CC(=CC=C2)S(=O)(=O)O)C#N

Isomeric SMILES

CC1=C(C(=NC(=C1C)NCCS(=O)(=O)O)N(C)C2=CC(=CC=C2)S(=O)(=O)O)C#N

InChI

InChI=1S/C17H20N4O6S2/c1-11-12(2)16(19-7-8-28(22,23)24)20-17(15(11)10-18)21(3)13-5-4-6-14(9-13)29(25,26)27/h4-6,9H,7-8H2,1-3H3,(H,19,20)(H,22,23,24)(H,25,26,27)