ethyl 4-[[3-(4-methylpiperazin-1-yl)phenyl]amino]-2-methylsulfanyl-3-nitro-benzoate

Systemtic Name: ethyl 4-[[3-(4-methylpiperazin-1-yl)phenyl]amino]-2-methylsulfanyl-3-nitro-benzoate Openeye Name: ethyl 4-[3-(4-methylpiperazin-1-yl)anilino]-2-methylsulfanyl-3-nitro-benzoate CAS Name: 4-[3-(4-methyl-1-piperazinyl)anilino]-2-(methylthio)-3-nitrobenzoic acid ethyl ester IUPAC Name: ethyl 4-[3-(4-methylpiperazin-1-yl)anilino]-2-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-[3-(4-methylpiperazino)anilino]-2-(methylthio)-3-nitro-benzoic acid ethyl ester Formula: C21H26N4O4S MolecularWeight: 430.52054

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C(=C(C=C1)NC2=CC=CC(=C2)N3CCN(CC3)C)[N+](=O)[O-])SC

Isomeric SMILES

CCOC(=O)C1=C(C(=C(C=C1)NC2=CC=CC(=C2)N3CCN(CC3)C)[N+](=O)[O-])SC

InChI

InChI=1S/C21H26N4O4S/c1-4-29-21(26)17-8-9-18(19(25(27)28)20(17)30-3)22-15-6-5-7-16(14-15)24-12-10-23(2)11-13-24/h5-9,14,22H,4,10-13H2,1-3H3