1-(1,4-diazepan-1-yl)-7-(3,5-dimethylphenyl)sulfonyl-isoquinoline

Systemtic Name: 1-(1,4-diazepan-1-yl)-7-(3,5-dimethylphenyl)sulfonyl-isoquinoline Openeye Name: 1-(1,4-diazepan-1-yl)-7-(3,5-dimethylphenyl)sulfonyl-isoquinoline CAS Name: 1-(1,4-diazepan-1-yl)-7-(3,5-dimethylphenyl)sulfonylisoquinoline IUPAC Name: 1-(1,4-diazepan-1-yl)-7-(3,5-dimethylphenyl)sulfonylisoquinoline Traditional Name: 1-(1,4-diazepan-1-yl)-7-(3,5-dimethylphenyl)sulfonyl-isoquinoline Formula: C22H25N3O2S MolecularWeight: 395.5178

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)S(=O)(=O)C2=CC3=C(C=C2)C=CN=C3N4CCCNCC4)C

Isomeric SMILES

CC1=CC(=CC(=C1)S(=O)(=O)C2=CC3=C(C=C2)C=CN=C3N4CCCNCC4)C

InChI

InChI=1S/C22H25N3O2S/c1-16-12-17(2)14-20(13-16)28(26,27)19-5-4-18-6-8-24-22(21(18)15-19)25-10-3-7-23-9-11-25/h4-6,8,12-15,23H,3,7,9-11H2,1-2H3