ethyl 4-[4-[(4,5-dimethyl-2-oxidanyl-phenyl)methyl]piperazin-1-yl]sulfonylbenzoate

Systemtic Name: ethyl 4-[4-[(4,5-dimethyl-2-oxidanyl-phenyl)methyl]piperazin-1-yl]sulfonylbenzoate Openeye Name: ethyl 4-[4-[(2-hydroxy-4,5-dimethyl-phenyl)methyl]piperazin-1-yl]sulfonylbenzoate CAS Name: 4-[[4-[(2-hydroxy-4,5-dimethylphenyl)methyl]-1-piperazinyl]sulfonyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[4-[(2-hydroxy-4,5-dimethylphenyl)methyl]piperazin-1-yl]sulfonylbenzoate Traditional Name: 4-[4-(2-hydroxy-4,5-dimethyl-benzyl)piperazino]sulfonylbenzoic acid ethyl ester Formula: C22H28N2O5S MolecularWeight: 432.53312

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)CC3=C(C=C(C(=C3)C)C)O

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)CC3=C(C=C(C(=C3)C)C)O

InChI

InChI=1S/C22H28N2O5S/c1-4-29-22(26)18-5-7-20(8-6-18)30(27,28)24-11-9-23(10-12-24)15-19-13-16(2)17(3)14-21(19)25/h5-8,13-14,25H,4,9-12,15H2,1-3H3