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

Systemtic Name: 1-(4-methoxyphenyl)sulfonyl-7-methyl-6-phenylsulfanyl-5,6-dihydro-2H-azepine-7-carboxylic acid Openeye Name: 1-(4-methoxyphenyl)sulfonyl-7-methyl-6-phenylsulfanyl-5,6-dihydro-2H-azepine-7-carboxylic acid CAS Name: 1-(4-methoxyphenyl)sulfonyl-7-methyl-6-(phenylthio)-5,6-dihydro-2H-azepine-7-carboxylic acid IUPAC Name: 1-(4-methoxyphenyl)sulfonyl-7-methyl-6-phenylsulfanyl-5,6-dihydro-2H-azepine-7-carboxylic acid Traditional Name: 1-(4-methoxyphenyl)sulfonyl-7-methyl-6-(phenylthio)-5,6-dihydro-2H-azepine-7-carboxylic acid Formula: C21H23NO5S2 MolecularWeight: 433.54102

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C(CC=CCN1S(=O)(=O)C2=CC=C(C=C2)OC)SC3=CC=CC=C3)C(=O)O

Isomeric SMILES

CC1(C(CC=CCN1S(=O)(=O)C2=CC=C(C=C2)OC)SC3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C21H23NO5S2/c1-21(20(23)24)19(28-17-8-4-3-5-9-17)10-6-7-15-22(21)29(25,26)18-13-11-16(27-2)12-14-18/h3-9,11-14,19H,10,15H2,1-2H3,(H,23,24)