4-[2-[[3-(2-methylpropanoylamino)phenyl]methylamino]-2-oxidanylidene-ethyl]sulfanyl-3-nitro-benzamide

Systemtic Name: 4-[2-[[3-(2-methylpropanoylamino)phenyl]methylamino]-2-oxidanylidene-ethyl]sulfanyl-3-nitro-benzamide Openeye Name: 4-[2-[[3-(2-methylpropanoylamino)phenyl]methylamino]-2-oxo-ethyl]sulfanyl-3-nitro-benzamide CAS Name: 4-[[2-[[3-[(2-methyl-1-oxopropyl)amino]phenyl]methylamino]-2-oxoethyl]thio]-3-nitrobenzamide IUPAC Name: 4-[2-[[3-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide Traditional Name: 4-[[2-[[3-(isobutyrylamino)benzyl]amino]-2-keto-ethyl]thio]-3-nitro-benzamide Formula: C20H22N4O5S MolecularWeight: 430.47748

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(=O)NC1=CC=CC(=C1)CNC(=O)CSC2=C(C=C(C=C2)C(=O)N)[N+](=O)[O-]

Isomeric SMILES

CC(C)C(=O)NC1=CC=CC(=C1)CNC(=O)CSC2=C(C=C(C=C2)C(=O)N)[N+](=O)[O-]

InChI

InChI=1S/C20H22N4O5S/c1-12(2)20(27)23-15-5-3-4-13(8-15)10-22-18(25)11-30-17-7-6-14(19(21)26)9-16(17)24(28)29/h3-9,12H,10-11H2,1-2H3,(H2,21,26)(H,22,25)(H,23,27)