methyl (3S,5R)-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-5-phenyl-1,4-thiazepane-3-carboxylate

Systemtic Name: methyl (3S,5R)-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-5-phenyl-1,4-thiazepane-3-carboxylate Openeye Name: methyl (3S,5R)-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-5-phenyl-1,4-thiazepane-3-carboxylate CAS Name: (3S,5R)-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-5-phenyl-1,4-thiazepane-3-carboxylic acid methyl ester IUPAC Name: methyl (3S,5R)-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-5-phenyl-1,4-thiazepane-3-carboxylate Traditional Name: (3S,5R)-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-5-phenyl-1,4-thiazepane-3-carboxylic acid methyl ester Formula: C22H27NO5S2 MolecularWeight: 449.58348

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C(N(C(CCS1)C2=CC=CC=C2)S(=O)(=O)C3=CC=C(C=C3)OC)C(=O)OC)C

Isomeric SMILES

CC1([C@@H](N([C@H](CCS1)C2=CC=CC=C2)S(=O)(=O)C3=CC=C(C=C3)OC)C(=O)OC)C

InChI

InChI=1S/C22H27NO5S2/c1-22(2)20(21(24)28-4)23(19(14-15-29-22)16-8-6-5-7-9-16)30(25,26)18-12-10-17(27-3)11-13-18/h5-13,19-20H,14-15H2,1-4H3/t19-,20+/m1/s1