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

Systemtic Name: (3S,5R)-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-5-phenyl-1,4-thiazepane-3-carboxylic acid Openeye Name: (3S,5R)-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-5-phenyl-1,4-thiazepane-3-carboxylic acid CAS Name: (3S,5R)-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-5-phenyl-1,4-thiazepane-3-carboxylic acid IUPAC Name: (3S,5R)-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-5-phenyl-1,4-thiazepane-3-carboxylic acid Traditional Name: (3S,5R)-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-5-phenyl-1,4-thiazepane-3-carboxylic acid Formula: C21H25NO5S2 MolecularWeight: 435.5569

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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)O)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)O)C

InChI

InChI=1S/C21H25NO5S2/c1-21(2)19(20(23)24)22(18(13-14-28-21)15-7-5-4-6-8-15)29(25,26)17-11-9-16(27-3)10-12-17/h4-12,18-19H,13-14H2,1-3H3,(H,23,24)/t18-,19+/m1/s1