[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl-(4-methylsulfonylphenyl)carbamic acid

Systemtic Name: [3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl-(4-methylsulfonylphenyl)carbamic acid Openeye Name: [3-[6-(1-cyano-1-methyl-ethyl)-8-quinolyl]phenyl]methyl-(4-methylsulfonylphenyl)carbamic acid CAS Name: [3-[6-(2-cyanopropan-2-yl)-8-quinolinyl]phenyl]methyl-(4-methylsulfonylphenyl)carbamic acid IUPAC Name: [3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl-(4-methylsulfonylphenyl)carbamic acid Traditional Name: [3-[6-(1-cyano-1-methyl-ethyl)-8-quinolyl]benzyl]-(4-mesylphenyl)carbamic acid Formula: C28H25N3O4S MolecularWeight: 499.5808

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C#N)C1=CC(=C2C(=C1)C=CC=N2)C3=CC(=CC=C3)CN(C4=CC=C(C=C4)S(=O)(=O)C)C(=O)O

Isomeric SMILES

CC(C)(C#N)C1=CC(=C2C(=C1)C=CC=N2)C3=CC(=CC=C3)CN(C4=CC=C(C=C4)S(=O)(=O)C)C(=O)O

InChI

InChI=1S/C28H25N3O4S/c1-28(2,18-29)22-15-21-8-5-13-30-26(21)25(16-22)20-7-4-6-19(14-20)17-31(27(32)33)23-9-11-24(12-10-23)36(3,34)35/h4-16H,17H2,1-3H3,(H,32,33)