2-[[1-azanyl-3-cyano-2-(2-methylsulfonylethanoylamino)-1-sulfanylidene-propan-2-yl]amino]-2-oxidanylidene-1-phenyl-ethanesulfonic acid

Systemtic Name: 2-[[1-azanyl-3-cyano-2-(2-methylsulfonylethanoylamino)-1-sulfanylidene-propan-2-yl]amino]-2-oxidanylidene-1-phenyl-ethanesulfonic acid Openeye Name: 2-[[2-amino-1-(cyanomethyl)-1-[(2-methylsulfonylacetyl)amino]-2-thioxo-ethyl]amino]-2-oxo-1-phenyl-ethanesulfonic acid CAS Name: 2-[[1-amino-3-cyano-2-[(2-methylsulfonyl-1-oxoethyl)amino]-1-sulfanylidenepropan-2-yl]amino]-2-oxo-1-phenylethanesulfonic acid IUPAC Name: 2-[[1-amino-3-cyano-2-[(2-methylsulfonylacetyl)amino]-1-sulfanylidenepropan-2-yl]amino]-2-oxo-1-phenylethanesulfonic acid Traditional Name: 2-[[2-amino-1-(cyanomethyl)-1-[(2-mesylacetyl)amino]-2-thioxo-ethyl]amino]-2-keto-1-phenyl-ethanesulfonic acid Formula: C15H18N4O7S3 MolecularWeight: 462.52102

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)CC(=O)NC(CC#N)(C(=S)N)NC(=O)C(C1=CC=CC=C1)S(=O)(=O)O

Isomeric SMILES

CS(=O)(=O)CC(=O)NC(CC#N)(C(=S)N)NC(=O)C(C1=CC=CC=C1)S(=O)(=O)O

InChI

InChI=1S/C15H18N4O7S3/c1-28(22,23)9-11(20)18-15(7-8-16,14(17)27)19-13(21)12(29(24,25)26)10-5-3-2-4-6-10/h2-6,12H,7,9H2,1H3,(H2,17,27)(H,18,20)(H,19,21)(H,24,25,26)