[2-[(4-methylphenyl)amino]-2-oxidanylidene-ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate

Systemtic Name: [2-[(4-methylphenyl)amino]-2-oxidanylidene-ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate Openeye Name: [2-(4-methylanilino)-2-oxo-ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate CAS Name: 3-[4-(1-azepanylsulfonyl)phenyl]propanoic acid [2-(4-methylanilino)-2-oxoethyl] ester IUPAC Name: [2-(4-methylanilino)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate Traditional Name: 3-[4-(azepan-1-ylsulfonyl)phenyl]propionic acid [2-keto-2-(p-toluidino)ethyl] ester Formula: C24H30N2O5S MolecularWeight: 458.5704

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)NC(=O)COC(=O)CCC2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

CC1=CC=C(C=C1)NC(=O)COC(=O)CCC2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C24H30N2O5S/c1-19-6-11-21(12-7-19)25-23(27)18-31-24(28)15-10-20-8-13-22(14-9-20)32(29,30)26-16-4-2-3-5-17-26/h6-9,11-14H,2-5,10,15-18H2,1H3,(H,25,27)