[4-[[butan-2-yl(butylcarbamoyl)amino]methyl]phenyl] 4-fluoranylbenzenesulfonate

Systemtic Name: [4-[[butan-2-yl(butylcarbamoyl)amino]methyl]phenyl] 4-fluoranylbenzenesulfonate Openeye Name: [4-[[butylcarbamoyl(sec-butyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate CAS Name: 4-fluorobenzenesulfonic acid [4-[[butan-2-yl-[butylamino(oxo)methyl]amino]methyl]phenyl] ester IUPAC Name: [4-[[butan-2-yl(butylcarbamoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate Traditional Name: 4-fluorobenzenesulfonic acid [4-[[butylcarbamoyl(sec-butyl)amino]methyl]phenyl] ester Formula: C22H29FN2O4S MolecularWeight: 436.540063

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCNC(=O)N(CC1=CC=C(C=C1)OS(=O)(=O)C2=CC=C(C=C2)F)C(C)CC

Isomeric SMILES

CCCCNC(=O)N(CC1=CC=C(C=C1)OS(=O)(=O)C2=CC=C(C=C2)F)C(C)CC

InChI

InChI=1S/C22H29FN2O4S/c1-4-6-15-24-22(26)25(17(3)5-2)16-18-7-11-20(12-8-18)29-30(27,28)21-13-9-19(23)10-14-21/h7-14,17H,4-6,15-16H2,1-3H3,(H,24,26)