[3-[[(3-cyanophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate

Systemtic Name: [3-[[(3-cyanophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate Openeye Name: [3-[[(3-cyanophenyl)carbamoyl-isobutyl-amino]methyl]phenyl] ethanesulfonate CAS Name: ethanesulfonic acid [3-[[[(3-cyanoanilino)-oxomethyl]-(2-methylpropyl)amino]methyl]phenyl] ester IUPAC Name: [3-[[(3-cyanophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate Traditional Name: ethanesulfonic acid [3-[[(3-cyanophenyl)carbamoyl-isobutyl-amino]methyl]phenyl] ester Formula: C21H25N3O4S MolecularWeight: 415.5059

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)OC1=CC=CC(=C1)CN(CC(C)C)C(=O)NC2=CC=CC(=C2)C#N

Isomeric SMILES

CCS(=O)(=O)OC1=CC=CC(=C1)CN(CC(C)C)C(=O)NC2=CC=CC(=C2)C#N

InChI

InChI=1S/C21H25N3O4S/c1-4-29(26,27)28-20-10-6-8-18(12-20)15-24(14-16(2)3)21(25)23-19-9-5-7-17(11-19)13-22/h5-12,16H,4,14-15H2,1-3H3,(H,23,25)