7-ethyl-1-(4-methoxyphenyl)sulfonyl-6-phenylsulfanyl-5,6-dihydro-2H-azepine-7-carboxylic acid

Systemtic Name: 7-ethyl-1-(4-methoxyphenyl)sulfonyl-6-phenylsulfanyl-5,6-dihydro-2H-azepine-7-carboxylic acid Openeye Name: 7-ethyl-1-(4-methoxyphenyl)sulfonyl-6-phenylsulfanyl-5,6-dihydro-2H-azepine-7-carboxylic acid CAS Name: 7-ethyl-1-(4-methoxyphenyl)sulfonyl-6-(phenylthio)-5,6-dihydro-2H-azepine-7-carboxylic acid IUPAC Name: 7-ethyl-1-(4-methoxyphenyl)sulfonyl-6-phenylsulfanyl-5,6-dihydro-2H-azepine-7-carboxylic acid Traditional Name: 7-ethyl-1-(4-methoxyphenyl)sulfonyl-6-(phenylthio)-5,6-dihydro-2H-azepine-7-carboxylic acid Formula: C22H25NO5S2 MolecularWeight: 447.5676

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Descriptors Computed from Structure

Canonical SMILES:

CCC1(C(CC=CCN1S(=O)(=O)C2=CC=C(C=C2)OC)SC3=CC=CC=C3)C(=O)O

Isomeric SMILES

CCC1(C(CC=CCN1S(=O)(=O)C2=CC=C(C=C2)OC)SC3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C22H25NO5S2/c1-3-22(21(24)25)20(29-18-9-5-4-6-10-18)11-7-8-16-23(22)30(26,27)19-14-12-17(28-2)13-15-19/h4-10,12-15,20H,3,11,16H2,1-2H3,(H,24,25)