[4-[[butan-2-yl-(3-fluorophenyl)carbonyl-amino]methyl]phenyl] propane-2-sulfonate

Systemtic Name: [4-[[butan-2-yl-(3-fluorophenyl)carbonyl-amino]methyl]phenyl] propane-2-sulfonate Openeye Name: [4-[[(3-fluorobenzoyl)-sec-butyl-amino]methyl]phenyl] propane-2-sulfonate CAS Name: 2-propanesulfonic acid IUPAC Name: [4-[[butan-2-yl-(3-fluorobenzoyl)amino]methyl]phenyl] propane-2-sulfonate Traditional Name: propane-2-sulfonic acid [4-[[(3-fluorobenzoyl)-sec-butyl-amino]methyl]phenyl] ester Formula: C21H26FNO4S MolecularWeight: 407.498843

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H26FNO4S/c1-5-16(4)23(21(24)18-7-6-8-19(22)13-18)14-17-9-11-20(12-10-17)27-28(25,26)15(2)3/h6-13,15-16H,5,14H2,1-4H3