N-[(2S)-1-[(3,4-dimethylphenyl)amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]-3-nitro-benzamide

Systemtic Name: N-[(2S)-1-[(3,4-dimethylphenyl)amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]-3-nitro-benzamide Openeye Name: N-[(1S)-1-[(3,4-dimethylphenyl)carbamoyl]-3-methylsulfanyl-propyl]-3-nitro-benzamide CAS Name: N-[(2S)-1-(3,4-dimethylanilino)-4-(methylthio)-1-oxobutan-2-yl]-3-nitrobenzamide IUPAC Name: N-[(2S)-1-(3,4-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide Traditional Name: N-[(1S)-1-[(3,4-dimethylphenyl)carbamoyl]-3-(methylthio)propyl]-3-nitro-benzamide Formula: C20H23N3O4S MolecularWeight: 401.47932

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=O)C(CCSC)NC(=O)C2=CC(=CC=C2)[N+](=O)[O-])C

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=O)[C@H](CCSC)NC(=O)C2=CC(=CC=C2)[N+](=O)[O-])C

InChI

InChI=1S/C20H23N3O4S/c1-13-7-8-16(11-14(13)2)21-20(25)18(9-10-28-3)22-19(24)15-5-4-6-17(12-15)23(26)27/h4-8,11-12,18H,9-10H2,1-3H3,(H,21,25)(H,22,24)/t18-/m0/s1