1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-(4-nitrophenyl)sulfanyl-propan-1-one

Systemtic Name: 1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-(4-nitrophenyl)sulfanyl-propan-1-one Openeye Name: 1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-(4-nitrophenyl)sulfanyl-propan-1-one CAS Name: 1-[2-(1-methyl-2-pyrrolyl)-1-azepanyl]-2-[(4-nitrophenyl)thio]-1-propanone IUPAC Name: 1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one Traditional Name: 1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-[(4-nitrophenyl)thio]propan-1-one Formula: C20H25N3O3S MolecularWeight: 387.4958

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CCCCCC1C2=CC=CN2C)SC3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CC(C(=O)N1CCCCCC1C2=CC=CN2C)SC3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C20H25N3O3S/c1-15(27-17-11-9-16(10-12-17)23(25)26)20(24)22-14-5-3-4-7-19(22)18-8-6-13-21(18)2/h6,8-13,15,19H,3-5,7,14H2,1-2H3