3-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1H-benzimidazol-2-yl)-3-oxidanylidene-propanenitrile

Systemtic Name: 3-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1H-benzimidazol-2-yl)-3-oxidanylidene-propanenitrile Openeye Name: 3-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1H-benzimidazol-2-yl)-3-oxo-propanenitrile CAS Name: 3-[4-(1-azepanylsulfonyl)phenyl]-2-(1H-benzimidazol-2-yl)-3-oxopropanenitrile IUPAC Name: 3-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1H-benzimidazol-2-yl)-3-oxopropanenitrile Traditional Name: 3-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1H-benzimidazol-2-yl)-3-keto-propionitrile Formula: C22H22N4O3S MolecularWeight: 422.50008

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)C(C#N)C3=NC4=CC=CC=C4N3

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)C(C#N)C3=NC4=CC=CC=C4N3

InChI

InChI=1S/C22H22N4O3S/c23-15-18(22-24-19-7-3-4-8-20(19)25-22)21(27)16-9-11-17(12-10-16)30(28,29)26-13-5-1-2-6-14-26/h3-4,7-12,18H,1-2,5-6,13-14H2,(H,24,25)