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

Systemtic Name: methyl (3S)-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonyl-1,4-thiazepane-3-carboxylate Openeye Name: methyl (3S)-2,2-dimethyl-4-[4-(4-pyridyloxy)phenyl]sulfonyl-1,4-thiazepane-3-carboxylate CAS Name: (3S)-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonyl-1,4-thiazepane-3-carboxylic acid methyl ester IUPAC Name: methyl (3S)-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonyl-1,4-thiazepane-3-carboxylate Traditional Name: (3S)-2,2-dimethyl-4-[4-(4-pyridyloxy)phenyl]sulfonyl-1,4-thiazepane-3-carboxylic acid methyl ester Formula: C20H24N2O5S2 MolecularWeight: 436.54496

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H24N2O5S2/c1-20(2)18(19(23)26-3)22(13-4-14-28-20)29(24,25)17-7-5-15(6-8-17)27-16-9-11-21-12-10-16/h5-12,18H,4,13-14H2,1-3H3/t18-/m0/s1