ethyl 4-[[2-[(4-chloranyl-3-nitro-phenyl)carbonylamino]-4-methylsulfanyl-butanoyl]amino]benzoate

Systemtic Name: ethyl 4-[[2-[(4-chloranyl-3-nitro-phenyl)carbonylamino]-4-methylsulfanyl-butanoyl]amino]benzoate Openeye Name: ethyl 4-[[2-[(4-chloro-3-nitro-benzoyl)amino]-4-methylsulfanyl-butanoyl]amino]benzoate CAS Name: 4-[[2-[[(4-chloro-3-nitrophenyl)-oxomethyl]amino]-4-(methylthio)-1-oxobutyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzoate Traditional Name: 4-[[2-[(4-chloro-3-nitro-benzoyl)amino]-4-(methylthio)butanoyl]amino]benzoic acid ethyl ester Formula: C21H22ClN3O6S MolecularWeight: 479.93388

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=O)C(CCSC)NC(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=O)C(CCSC)NC(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]

InChI

InChI=1S/C21H22ClN3O6S/c1-3-31-21(28)13-4-7-15(8-5-13)23-20(27)17(10-11-32-2)24-19(26)14-6-9-16(22)18(12-14)25(29)30/h4-9,12,17H,3,10-11H2,1-2H3,(H,23,27)(H,24,26)