ethyl 4-[3-[5-(azepan-1-ylsulfonyl)pyridin-2-yl]sulfanyl-2-oxidanyl-propoxy]benzoate

Systemtic Name: ethyl 4-[3-[5-(azepan-1-ylsulfonyl)pyridin-2-yl]sulfanyl-2-oxidanyl-propoxy]benzoate Openeye Name: ethyl 4-[3-[[5-(azepan-1-ylsulfonyl)-2-pyridyl]sulfanyl]-2-hydroxy-propoxy]benzoate CAS Name: 4-[3-[[5-(1-azepanylsulfonyl)-2-pyridinyl]thio]-2-hydroxypropoxy]benzoic acid ethyl ester IUPAC Name: ethyl 4-[3-[5-(azepan-1-ylsulfonyl)pyridin-2-yl]sulfanyl-2-hydroxypropoxy]benzoate Traditional Name: 4-[3-[[5-(azepan-1-ylsulfonyl)-2-pyridyl]thio]-2-hydroxy-propoxy]benzoic acid ethyl ester Formula: C23H30N2O6S2 MolecularWeight: 494.6241

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H30N2O6S2/c1-2-30-23(27)18-7-9-20(10-8-18)31-16-19(26)17-32-22-12-11-21(15-24-22)33(28,29)25-13-5-3-4-6-14-25/h7-12,15,19,26H,2-6,13-14,16-17H2,1H3