3,4-dimethyl-5-(3-oxidanylidenepiperazin-1-yl)sulfonyl-benzoic acid

Systemtic Name: 3,4-dimethyl-5-(3-oxidanylidenepiperazin-1-yl)sulfonyl-benzoic acid Openeye Name: 3,4-dimethyl-5-(3-oxopiperazin-1-yl)sulfonyl-benzoic acid CAS Name: 3,4-dimethyl-5-[(3-oxo-1-piperazinyl)sulfonyl]benzoic acid IUPAC Name: 3,4-dimethyl-5-(3-oxopiperazin-1-yl)sulfonylbenzoic acid Traditional Name: 3-(3-ketopiperazino)sulfonyl-4,5-dimethyl-benzoic acid Formula: C13H16N2O5S MolecularWeight: 312.34154

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N2CCNC(=O)C2)C

Isomeric SMILES

CC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N2CCNC(=O)C2)C

InChI

InChI=1S/C13H16N2O5S/c1-8-5-10(13(17)18)6-11(9(8)2)21(19,20)15-4-3-14-12(16)7-15/h5-6H,3-4,7H2,1-2H3,(H,14,16)(H,17,18)