methyl 4-[[5-(azepan-1-ylsulfonyl)pyridin-2-yl]sulfanylmethyl]benzoate

Systemtic Name: methyl 4-[[5-(azepan-1-ylsulfonyl)pyridin-2-yl]sulfanylmethyl]benzoate Openeye Name: methyl 4-[[5-(azepan-1-ylsulfonyl)-2-pyridyl]sulfanylmethyl]benzoate CAS Name: 4-[[[5-(1-azepanylsulfonyl)-2-pyridinyl]thio]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[5-(azepan-1-ylsulfonyl)pyridin-2-yl]sulfanylmethyl]benzoate Traditional Name: 4-[[[5-(azepan-1-ylsulfonyl)-2-pyridyl]thio]methyl]benzoic acid methyl ester Formula: C20H24N2O4S2 MolecularWeight: 420.54556

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CSC2=NC=C(C=C2)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CSC2=NC=C(C=C2)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C20H24N2O4S2/c1-26-20(23)17-8-6-16(7-9-17)15-27-19-11-10-18(14-21-19)28(24,25)22-12-4-2-3-5-13-22/h6-11,14H,2-5,12-13,15H2,1H3