methyl 4-[[4-(3-methylbutylsulfanyl)-3-nitro-phenyl]carbonylamino]benzoate

Systemtic Name: methyl 4-[[4-(3-methylbutylsulfanyl)-3-nitro-phenyl]carbonylamino]benzoate Openeye Name: methyl 4-[(4-isopentylsulfanyl-3-nitro-benzoyl)amino]benzoate CAS Name: 4-[[[4-(3-methylbutylthio)-3-nitrophenyl]-oxomethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]amino]benzoate Traditional Name: 4-[[4-(isoamylthio)-3-nitro-benzoyl]amino]benzoic acid methyl ester Formula: C20H22N2O5S MolecularWeight: 402.46408

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCSC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)C(=O)OC)[N+](=O)[O-]

Isomeric SMILES

CC(C)CCSC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)C(=O)OC)[N+](=O)[O-]

InChI

InChI=1S/C20H22N2O5S/c1-13(2)10-11-28-18-9-6-15(12-17(18)22(25)26)19(23)21-16-7-4-14(5-8-16)20(24)27-3/h4-9,12-13H,10-11H2,1-3H3,(H,21,23)