1-[4-(4-azanylpent-2-ynoxy)phenyl]sulfonyl-3-methyl-5-oxidanylidene-piperazine-2-carboxylic acid

Systemtic Name: 1-[4-(4-azanylpent-2-ynoxy)phenyl]sulfonyl-3-methyl-5-oxidanylidene-piperazine-2-carboxylic acid Openeye Name: 1-[4-(4-aminopent-2-ynoxy)phenyl]sulfonyl-3-methyl-5-oxo-piperazine-2-carboxylic acid CAS Name: 1-[4-(4-aminopent-2-ynoxy)phenyl]sulfonyl-3-methyl-5-oxo-2-piperazinecarboxylic acid IUPAC Name: 1-[4-(4-aminopent-2-ynoxy)phenyl]sulfonyl-3-methyl-5-oxopiperazine-2-carboxylic acid Traditional Name: 1-[4-(4-aminopent-2-ynoxy)phenyl]sulfonyl-5-keto-3-methyl-piperazine-2-carboxylic acid Formula: C17H21N3O6S MolecularWeight: 395.43014

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(N(CC(=O)N1)S(=O)(=O)C2=CC=C(C=C2)OCC#CC(C)N)C(=O)O

Isomeric SMILES

CC1C(N(CC(=O)N1)S(=O)(=O)C2=CC=C(C=C2)OCC#CC(C)N)C(=O)O

InChI

InChI=1S/C17H21N3O6S/c1-11(18)4-3-9-26-13-5-7-14(8-6-13)27(24,25)20-10-15(21)19-12(2)16(20)17(22)23/h5-8,11-12,16H,9-10,18H2,1-2H3,(H,19,21)(H,22,23)