1-(azepan-1-yl)-2-[(1-phenyl-5-pyrrol-1-yl-pyrazol-4-yl)methylsulfinyl]ethanone

Systemtic Name: 1-(azepan-1-yl)-2-[(1-phenyl-5-pyrrol-1-yl-pyrazol-4-yl)methylsulfinyl]ethanone Openeye Name: 1-(azepan-1-yl)-2-[(1-phenyl-5-pyrrol-1-yl-pyrazol-4-yl)methylsulfinyl]ethanone CAS Name: 1-(1-azepanyl)-2-[[1-phenyl-5-(1-pyrrolyl)-4-pyrazolyl]methylsulfinyl]ethanone IUPAC Name: 1-(azepan-1-yl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]ethanone Traditional Name: 1-(azepan-1-yl)-2-[(1-phenyl-5-pyrrol-1-yl-pyrazol-4-yl)methylsulfinyl]ethanone Formula: C22H26N4O2S MolecularWeight: 410.53244

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)CS(=O)CC2=C(N(N=C2)C3=CC=CC=C3)N4C=CC=C4

Isomeric SMILES

C1CCCN(CC1)C(=O)CS(=O)CC2=C(N(N=C2)C3=CC=CC=C3)N4C=CC=C4

InChI

InChI=1S/C22H26N4O2S/c27-21(24-12-6-1-2-7-13-24)18-29(28)17-19-16-23-26(20-10-4-3-5-11-20)22(19)25-14-8-9-15-25/h3-5,8-11,14-16H,1-2,6-7,12-13,17-18H2