5-isoquinolin-5-ylsulfanyl-2-nitro-N-(phenylmethyl)aniline

Systemtic Name: 5-isoquinolin-5-ylsulfanyl-2-nitro-N-(phenylmethyl)aniline Openeye Name: N-benzyl-5-(5-isoquinolylsulfanyl)-2-nitro-aniline CAS Name: 5-(5-isoquinolinylthio)-2-nitro-N-(phenylmethyl)aniline IUPAC Name: N-benzyl-5-isoquinolin-5-ylsulfanyl-2-nitroaniline Traditional Name: benzyl-[5-(5-isoquinolylthio)-2-nitro-phenyl]amine Formula: C22H17N3O2S MolecularWeight: 387.45428

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CNC2=C(C=CC(=C2)SC3=CC=CC4=C3C=CN=C4)[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)CNC2=C(C=CC(=C2)SC3=CC=CC4=C3C=CN=C4)[N+](=O)[O-]

InChI

InChI=1S/C22H17N3O2S/c26-25(27)21-10-9-18(13-20(21)24-14-16-5-2-1-3-6-16)28-22-8-4-7-17-15-23-12-11-19(17)22/h1-13,15,24H,14H2