2-[5-(azepan-1-ylsulfonyl)pyridin-2-yl]sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

Systemtic Name: 2-[5-(azepan-1-ylsulfonyl)pyridin-2-yl]sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone Openeye Name: 2-[[5-(azepan-1-ylsulfonyl)-2-pyridyl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone CAS Name: 2-[[5-(1-azepanylsulfonyl)-2-pyridinyl]thio]-1-(1,2,5-trimethyl-3-pyrrolyl)ethanone IUPAC Name: 2-[5-(azepan-1-ylsulfonyl)pyridin-2-yl]sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone Traditional Name: 2-[[5-(azepan-1-ylsulfonyl)-2-pyridyl]thio]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone Formula: C20H27N3O3S2 MolecularWeight: 421.57668

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1C)C)C(=O)CSC2=NC=C(C=C2)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

CC1=CC(=C(N1C)C)C(=O)CSC2=NC=C(C=C2)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C20H27N3O3S2/c1-15-12-18(16(2)22(15)3)19(24)14-27-20-9-8-17(13-21-20)28(25,26)23-10-6-4-5-7-11-23/h8-9,12-13H,4-7,10-11,14H2,1-3H3