3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]carbonyl]benzenecarbonitrile

Systemtic Name: 3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]carbonyl]benzenecarbonitrile Openeye Name: 3-[4-(p-tolylsulfonyl)-1,4-diazepane-1-carbonyl]benzonitrile CAS Name: 3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-oxomethyl]benzonitrile IUPAC Name: 3-[4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carbonyl]benzonitrile Traditional Name: 3-(4-tosyl-1,4-diazepane-1-carbonyl)benzonitrile Formula: C20H21N3O3S MolecularWeight: 383.46404

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)C(=O)C3=CC=CC(=C3)C#N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)C(=O)C3=CC=CC(=C3)C#N

InChI

InChI=1S/C20H21N3O3S/c1-16-6-8-19(9-7-16)27(25,26)23-11-3-10-22(12-13-23)20(24)18-5-2-4-17(14-18)15-21/h2,4-9,14H,3,10-13H2,1H3