(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorophenyl)carbonylamino]-4-methylsulfanyl-butanoate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorophenyl)carbonylamino]-4-methylsulfanyl-butanoate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfanyl-butanoate CAS Name: 2-[[(4-chlorophenyl)-oxomethyl]amino]-4-(methylthio)butanoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate Traditional Name: 2-[(4-chlorobenzoyl)amino]-4-(methylthio)butyric acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C21H21ClN2O7S MolecularWeight: 480.91864

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)OCC1=C2C(=CC(=C1)[N+](=O)[O-])COCO2)NC(=O)C3=CC=C(C=C3)Cl

Isomeric SMILES

CSCCC(C(=O)OCC1=C2C(=CC(=C1)[N+](=O)[O-])COCO2)NC(=O)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C21H21ClN2O7S/c1-32-7-6-18(23-20(25)13-2-4-16(22)5-3-13)21(26)30-11-15-9-17(24(27)28)8-14-10-29-12-31-19(14)15/h2-5,8-9,18H,6-7,10-12H2,1H3,(H,23,25)