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

Systemtic Name: methyl (3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylate Openeye Name: methyl (3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylate CAS Name: (3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid methyl ester IUPAC Name: methyl (3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylate Traditional Name: (3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid methyl ester Formula: C19H29NO5S2 MolecularWeight: 415.56726

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)S(=O)(=O)N2CCCSC(C2C(=O)OC)(C)C

Isomeric SMILES

CCCCOC1=CC=C(C=C1)S(=O)(=O)N2CCCSC([C@@H]2C(=O)OC)(C)C

InChI

InChI=1S/C19H29NO5S2/c1-5-6-13-25-15-8-10-16(11-9-15)27(22,23)20-12-7-14-26-19(2,3)17(20)18(21)24-4/h8-11,17H,5-7,12-14H2,1-4H3/t17-/m0/s1