(3S)-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonyl-1,4-thiazepane-3-carboxylic acid

Systemtic Name: (3S)-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonyl-1,4-thiazepane-3-carboxylic acid Openeye Name: (3S)-2,2-dimethyl-4-[4-(4-pyridyloxy)phenyl]sulfonyl-1,4-thiazepane-3-carboxylic acid CAS Name: (3S)-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonyl-1,4-thiazepane-3-carboxylic acid IUPAC Name: (3S)-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonyl-1,4-thiazepane-3-carboxylic acid Traditional Name: (3S)-2,2-dimethyl-4-[4-(4-pyridyloxy)phenyl]sulfonyl-1,4-thiazepane-3-carboxylic acid Formula: C19H22N2O5S2 MolecularWeight: 422.51838

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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)O)C

Isomeric SMILES

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

InChI

InChI=1S/C19H22N2O5S2/c1-19(2)17(18(22)23)21(12-3-13-27-19)28(24,25)16-6-4-14(5-7-16)26-15-8-10-20-11-9-15/h4-11,17H,3,12-13H2,1-2H3,(H,22,23)/t17-/m0/s1