4-[2-methoxy-4-[3-(4-methylsulfonylpiperazin-1-yl)propyl]phenyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-benzamide

Systemtic Name: 4-[2-methoxy-4-[3-(4-methylsulfonylpiperazin-1-yl)propyl]phenyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-benzamide Openeye Name: 4-[2-methoxy-4-[3-(4-methylsulfonylpiperazin-1-yl)propyl]phenyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-benzamide CAS Name: 4-[2-methoxy-4-[3-(4-methylsulfonyl-1-piperazinyl)propyl]phenyl]-N-[3-nitro-4-[2-(phenylthio)ethylamino]phenyl]sulfonylbenzamide IUPAC Name: 4-[2-methoxy-4-[3-(4-methylsulfonylpiperazin-1-yl)propyl]phenyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide Traditional Name: 4-[4-[3-(4-mesylpiperazino)propyl]-2-methoxy-phenyl]-N-[3-nitro-4-[2-(phenylthio)ethylamino]phenyl]sulfonyl-benzamide Formula: C36H41N5O8S3 MolecularWeight: 767.93444

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)CCCN2CCN(CC2)S(=O)(=O)C)C3=CC=C(C=C3)C(=O)NS(=O)(=O)C4=CC(=C(C=C4)NCCSC5=CC=CC=C5)[N+](=O)[O-]

Isomeric SMILES

COC1=C(C=CC(=C1)CCCN2CCN(CC2)S(=O)(=O)C)C3=CC=C(C=C3)C(=O)NS(=O)(=O)C4=CC(=C(C=C4)NCCSC5=CC=CC=C5)[N+](=O)[O-]

InChI

InChI=1S/C36H41N5O8S3/c1-49-35-25-27(7-6-19-39-20-22-40(23-21-39)51(2,45)46)10-16-32(35)28-11-13-29(14-12-28)36(42)38-52(47,48)31-15-17-33(34(26-31)41(43)44)37-18-24-50-30-8-4-3-5-9-30/h3-5,8-17,25-26,37H,6-7,18-24H2,1-2H3,(H,38,42)