5-nitro-2-[4-(phenylmethyl)sulfonylpiperazin-1-yl]benzenecarbonitrile

Systemtic Name: 5-nitro-2-[4-(phenylmethyl)sulfonylpiperazin-1-yl]benzenecarbonitrile Openeye Name: 2-(4-benzylsulfonylpiperazin-1-yl)-5-nitro-benzonitrile CAS Name: 5-nitro-2-[4-(phenylmethyl)sulfonyl-1-piperazinyl]benzonitrile IUPAC Name: 2-(4-benzylsulfonylpiperazin-1-yl)-5-nitrobenzonitrile Traditional Name: 2-(4-benzylsulfonylpiperazino)-5-nitro-benzonitrile Formula: C18H18N4O4S MolecularWeight: 386.42492

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=C(C=C(C=C2)[N+](=O)[O-])C#N)S(=O)(=O)CC3=CC=CC=C3

Isomeric SMILES

C1CN(CCN1C2=C(C=C(C=C2)[N+](=O)[O-])C#N)S(=O)(=O)CC3=CC=CC=C3

InChI

InChI=1S/C18H18N4O4S/c19-13-16-12-17(22(23)24)6-7-18(16)20-8-10-21(11-9-20)27(25,26)14-15-4-2-1-3-5-15/h1-7,12H,8-11,14H2