2-(isoquinolin-5-ylsulfonylamino)-3-methyl-butanoic acid; piperazine-1-carboxamide

Systemtic Name: 2-(isoquinolin-5-ylsulfonylamino)-3-methyl-butanoic acid; piperazine-1-carboxamide Openeye Name: 2-(5-isoquinolylsulfonylamino)-3-methyl-butanoic acid; piperazine-1-carboxamide CAS Name: 2-(5-isoquinolinylsulfonylamino)-3-methylbutanoic acid; 1-piperazinecarboxamide IUPAC Name: 2-(isoquinolin-5-ylsulfonylamino)-3-methylbutanoic acid; piperazine-1-carboxamide Traditional Name: 2-(5-isoquinolylsulfonylamino)-3-methyl-butyric acid; piperazine-1-carboxamide Formula: C19H27N5O5S MolecularWeight: 437.51318

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)O)NS(=O)(=O)C1=CC=CC2=C1C=CN=C2.C1CN(CCN1)C(=O)N

Isomeric SMILES

CC(C)C(C(=O)O)NS(=O)(=O)C1=CC=CC2=C1C=CN=C2.C1CN(CCN1)C(=O)N

InChI

InChI=1S/C14H16N2O4S.C5H11N3O/c1-9(2)13(14(17)18)16-21(19,20)12-5-3-4-10-8-15-7-6-11(10)12;6-5(9)8-3-1-7-2-4-8/h3-9,13,16H,1-2H3,(H,17,18);7H,1-4H2,(H2,6,9)