2-(cyanomethyl)-6-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid

Systemtic Name: 2-(cyanomethyl)-6-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid Openeye Name: 2-(cyanomethyl)-6-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid CAS Name: 2-(cyanomethyl)-6-[[[(4,6-dimethoxy-2-pyrimidinyl)amino]-oxomethyl]sulfamoyl]benzoic acid IUPAC Name: 2-(cyanomethyl)-6-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid Traditional Name: 2-(cyanomethyl)-6-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid Formula: C16H15N5O7S MolecularWeight: 421.3846

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC(=C2C(=O)O)CC#N)OC

Isomeric SMILES

COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC(=C2C(=O)O)CC#N)OC

InChI

InChI=1S/C16H15N5O7S/c1-27-11-8-12(28-2)19-15(18-11)20-16(24)21-29(25,26)10-5-3-4-9(6-7-17)13(10)14(22)23/h3-5,8H,6H2,1-2H3,(H,22,23)(H2,18,19,20,21,24)