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

Systemtic Name: methyl (3S)-4-(4-bromanyl-2-methyl-phenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylate Openeye Name: methyl (3S)-4-(4-bromo-2-methyl-phenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylate CAS Name: (3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid methyl ester IUPAC Name: methyl (3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylate Traditional Name: (3S)-4-(4-bromo-2-methyl-phenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid methyl ester Formula: C16H22BrNO4S2 MolecularWeight: 436.38418

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)Br)S(=O)(=O)N2CCCSC(C2C(=O)OC)(C)C

Isomeric SMILES

CC1=C(C=CC(=C1)Br)S(=O)(=O)N2CCCSC([C@@H]2C(=O)OC)(C)C

InChI

InChI=1S/C16H22BrNO4S2/c1-11-10-12(17)6-7-13(11)24(20,21)18-8-5-9-23-16(2,3)14(18)15(19)22-4/h6-7,10,14H,5,8-9H2,1-4H3/t14-/m0/s1