4-[(2S)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxidanylidene-propan-2-yl]oxybenzenecarbonitrile

Systemtic Name: 4-[(2S)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxidanylidene-propan-2-yl]oxybenzenecarbonitrile Openeye Name: 4-[(1S)-1-methyl-2-oxo-2-[4-(p-tolylsulfonyl)-1,4-diazepan-1-yl]ethoxy]benzonitrile CAS Name: 4-[(2S)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopropan-2-yl]oxybenzonitrile IUPAC Name: 4-[(2S)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopropan-2-yl]oxybenzonitrile Traditional Name: 4-[(1S)-2-keto-1-methyl-2-(4-tosyl-1,4-diazepan-1-yl)ethoxy]benzonitrile Formula: C22H25N3O4S MolecularWeight: 427.5166

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)C(=O)C(C)OC3=CC=C(C=C3)C#N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)C(=O)[C@H](C)OC3=CC=C(C=C3)C#N

InChI

InChI=1S/C22H25N3O4S/c1-17-4-10-21(11-5-17)30(27,28)25-13-3-12-24(14-15-25)22(26)18(2)29-20-8-6-19(16-23)7-9-20/h4-11,18H,3,12-15H2,1-2H3/t18-/m0/s1