3-(aminomethyl)-2-azanyl-3-methyl-4-(4-nitrophenyl)-1-[2-(phenylmethylsulfanyl)phenyl]butan-1-one

Systemtic Name: 3-(aminomethyl)-2-azanyl-3-methyl-4-(4-nitrophenyl)-1-[2-(phenylmethylsulfanyl)phenyl]butan-1-one Openeye Name: 2-amino-3-(aminomethyl)-1-(2-benzylsulfanylphenyl)-3-methyl-4-(4-nitrophenyl)butan-1-one CAS Name: 2-amino-3-(aminomethyl)-3-methyl-4-(4-nitrophenyl)-1-[2-(phenylmethylthio)phenyl]-1-butanone IUPAC Name: 2-amino-3-(aminomethyl)-1-(2-benzylsulfanylphenyl)-3-methyl-4-(4-nitrophenyl)butan-1-one Traditional Name: 2-amino-3-(aminomethyl)-1-[2-(benzylthio)phenyl]-3-methyl-4-(4-nitrophenyl)butan-1-one Formula: C25H27N3O3S MolecularWeight: 449.56518

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Descriptors Computed from Structure

Canonical SMILES:

CC(CC1=CC=C(C=C1)[N+](=O)[O-])(CN)C(C(=O)C2=CC=CC=C2SCC3=CC=CC=C3)N

Isomeric SMILES

CC(CC1=CC=C(C=C1)[N+](=O)[O-])(CN)C(C(=O)C2=CC=CC=C2SCC3=CC=CC=C3)N

InChI

InChI=1S/C25H27N3O3S/c1-25(17-26,15-18-11-13-20(14-12-18)28(30)31)24(27)23(29)21-9-5-6-10-22(21)32-16-19-7-3-2-4-8-19/h2-14,24H,15-17,26-27H2,1H3