4-butylsulfonyl-3-(phenylmethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepine-7-carbonitrile

Systemtic Name: 4-butylsulfonyl-3-(phenylmethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepine-7-carbonitrile Openeye Name: 3-benzyl-4-butylsulfonyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-7-carbonitrile CAS Name: 4-butylsulfonyl-3-(phenylmethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepine-7-carbonitrile IUPAC Name: 3-benzyl-4-butylsulfonyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-7-carbonitrile Traditional Name: 3-benzyl-4-butylsulfonyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-7-carbonitrile Formula: C21H25N3O2S MolecularWeight: 383.5071

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCS(=O)(=O)N1CC2=C(C=CC(=C2)C#N)NCC1CC3=CC=CC=C3

Isomeric SMILES

CCCCS(=O)(=O)N1CC2=C(C=CC(=C2)C#N)NCC1CC3=CC=CC=C3

InChI

InChI=1S/C21H25N3O2S/c1-2-3-11-27(25,26)24-16-19-12-18(14-22)9-10-21(19)23-15-20(24)13-17-7-5-4-6-8-17/h4-10,12,20,23H,2-3,11,13,15-16H2,1H3