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

Systemtic Name: 4-(cyanomethyl)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid Openeye Name: 4-(cyanomethyl)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid CAS Name: 4-(cyanomethyl)-2-[[[(4,6-dimethoxy-2-pyrimidinyl)amino]-oxomethyl]sulfamoyl]benzoic acid IUPAC Name: 4-(cyanomethyl)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid Traditional Name: 4-(cyanomethyl)-2-[(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=C(C=CC(=C2)CC#N)C(=O)O)OC

Isomeric SMILES

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

InChI

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