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

Systemtic Name: 1-[4-(4-azanylpent-2-ynoxy)phenyl]sulfonyl-3-methyl-4-methylsulfonyl-piperazine-2-carboxylic acid Openeye Name: 1-[4-(4-aminopent-2-ynoxy)phenyl]sulfonyl-3-methyl-4-methylsulfonyl-piperazine-2-carboxylic acid CAS Name: 1-[4-(4-aminopent-2-ynoxy)phenyl]sulfonyl-3-methyl-4-methylsulfonyl-2-piperazinecarboxylic acid IUPAC Name: 1-[4-(4-aminopent-2-ynoxy)phenyl]sulfonyl-3-methyl-4-methylsulfonylpiperazine-2-carboxylic acid Traditional Name: 1-[4-(4-aminopent-2-ynoxy)phenyl]sulfonyl-4-mesyl-3-methyl-piperazine-2-carboxylic acid Formula: C18H25N3O7S2 MolecularWeight: 459.537

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(N(CCN1S(=O)(=O)C)S(=O)(=O)C2=CC=C(C=C2)OCC#CC(C)N)C(=O)O

Isomeric SMILES

CC1C(N(CCN1S(=O)(=O)C)S(=O)(=O)C2=CC=C(C=C2)OCC#CC(C)N)C(=O)O

InChI

InChI=1S/C18H25N3O7S2/c1-13(19)5-4-12-28-15-6-8-16(9-7-15)30(26,27)21-11-10-20(29(3,24)25)14(2)17(21)18(22)23/h6-9,13-14,17H,10-12,19H2,1-3H3,(H,22,23)