2-[2-nitro-5-[4-(phenylmethyl)sulfonylpiperazin-1-yl]phenyl]-4-phenyl-phthalazin-1-one

Systemtic Name: 2-[2-nitro-5-[4-(phenylmethyl)sulfonylpiperazin-1-yl]phenyl]-4-phenyl-phthalazin-1-one Openeye Name: 2-[5-(4-benzylsulfonylpiperazin-1-yl)-2-nitro-phenyl]-4-phenyl-phthalazin-1-one CAS Name: 2-[2-nitro-5-[4-(phenylmethyl)sulfonyl-1-piperazinyl]phenyl]-4-phenyl-1-phthalazinone IUPAC Name: 2-[5-(4-benzylsulfonylpiperazin-1-yl)-2-nitrophenyl]-4-phenylphthalazin-1-one Traditional Name: 2-[5-(4-benzylsulfonylpiperazino)-2-nitro-phenyl]-4-phenyl-phthalazin-1-one Formula: C31H27N5O5S MolecularWeight: 581.64158

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=CC(=C(C=C2)[N+](=O)[O-])N3C(=O)C4=CC=CC=C4C(=N3)C5=CC=CC=C5)S(=O)(=O)CC6=CC=CC=C6

Isomeric SMILES

C1CN(CCN1C2=CC(=C(C=C2)[N+](=O)[O-])N3C(=O)C4=CC=CC=C4C(=N3)C5=CC=CC=C5)S(=O)(=O)CC6=CC=CC=C6

InChI

InChI=1S/C31H27N5O5S/c37-31-27-14-8-7-13-26(27)30(24-11-5-2-6-12-24)32-35(31)29-21-25(15-16-28(29)36(38)39)33-17-19-34(20-18-33)42(40,41)22-23-9-3-1-4-10-23/h1-16,21H,17-20,22H2