[4-chloranyl-2-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate

Systemtic Name: [4-chloranyl-2-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate Openeye Name: [4-chloro-2-[[3,3-dimethylbutanoyl(2-furylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate CAS Name: 4-acetamidobenzenesulfonic acid [4-chloro-2-[[(3,3-dimethyl-1-oxobutyl)-(2-furanylmethyl)amino]methyl]phenyl] ester IUPAC Name: [4-chloro-2-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate Traditional Name: 4-acetamidobenzenesulfonic acid [4-chloro-2-[[3,3-dimethylbutanoyl(2-furfuryl)amino]methyl]phenyl] ester Formula: C26H29ClN2O6S MolecularWeight: 533.03626

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)Cl)CN(CC3=CC=CO3)C(=O)CC(C)(C)C

Isomeric SMILES

CC(=O)NC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)Cl)CN(CC3=CC=CO3)C(=O)CC(C)(C)C

InChI

InChI=1S/C26H29ClN2O6S/c1-18(30)28-21-8-10-23(11-9-21)36(32,33)35-24-12-7-20(27)14-19(24)16-29(17-22-6-5-13-34-22)25(31)15-26(2,3)4/h5-14H,15-17H2,1-4H3,(H,28,30)