methyl (3S)-2,2-dimethyl-4-(4-phenoxyphenyl)sulfonyl-1,4-thiazepane-3-carboxylate

Systemtic Name: methyl (3S)-2,2-dimethyl-4-(4-phenoxyphenyl)sulfonyl-1,4-thiazepane-3-carboxylate Openeye Name: methyl (3S)-2,2-dimethyl-4-(4-phenoxyphenyl)sulfonyl-1,4-thiazepane-3-carboxylate CAS Name: (3S)-2,2-dimethyl-4-(4-phenoxyphenyl)sulfonyl-1,4-thiazepane-3-carboxylic acid methyl ester IUPAC Name: methyl (3S)-2,2-dimethyl-4-(4-phenoxyphenyl)sulfonyl-1,4-thiazepane-3-carboxylate Traditional Name: (3S)-2,2-dimethyl-4-(4-phenoxyphenyl)sulfonyl-1,4-thiazepane-3-carboxylic acid methyl ester Formula: C21H25NO5S2 MolecularWeight: 435.5569

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C(N(CCCS1)S(=O)(=O)C2=CC=C(C=C2)OC3=CC=CC=C3)C(=O)OC)C

Isomeric SMILES

CC1([C@@H](N(CCCS1)S(=O)(=O)C2=CC=C(C=C2)OC3=CC=CC=C3)C(=O)OC)C

InChI

InChI=1S/C21H25NO5S2/c1-21(2)19(20(23)26-3)22(14-7-15-28-21)29(24,25)18-12-10-17(11-13-18)27-16-8-5-4-6-9-16/h4-6,8-13,19H,7,14-15H2,1-3H3/t19-/m0/s1