methyl 2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate

Systemtic Name: methyl 2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate Openeye Name: methyl 2-[4-[(5-methylisoxazol-3-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate CAS Name: 2-[[4-[(5-methyl-3-isoxazolyl)methyl]-1-piperazin-4-iumyl]sulfonyl]benzoic acid methyl ester IUPAC Name: methyl 2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate Traditional Name: 2-[4-[(5-methylisoxazol-3-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoic acid methyl ester Formula: C17H22N3O5S+ MolecularWeight: 380.43868

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NO1)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC=C3C(=O)OC

Isomeric SMILES

CC1=CC(=NO1)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC=C3C(=O)OC

InChI

InChI=1S/C17H21N3O5S/c1-13-11-14(18-25-13)12-19-7-9-20(10-8-19)26(22,23)16-6-4-3-5-15(16)17(21)24-2/h3-6,11H,7-10,12H2,1-2H3/p+1