1-[4-[(3-butyl-1-oxidanylidene-isoquinolin-2-yl)methyl]-3-chloranyl-phenyl]sulfonylpyrrolidine-2-carboxylic acid

Systemtic Name: 1-[4-[(3-butyl-1-oxidanylidene-isoquinolin-2-yl)methyl]-3-chloranyl-phenyl]sulfonylpyrrolidine-2-carboxylic acid Openeye Name: 1-[4-[(3-butyl-1-oxo-2-isoquinolyl)methyl]-3-chloro-phenyl]sulfonylpyrrolidine-2-carboxylic acid CAS Name: 1-[4-[(3-butyl-1-oxo-2-isoquinolinyl)methyl]-3-chlorophenyl]sulfonyl-2-pyrrolidinecarboxylic acid IUPAC Name: 1-[4-[(3-butyl-1-oxoisoquinolin-2-yl)methyl]-3-chlorophenyl]sulfonylpyrrolidine-2-carboxylic acid Traditional Name: 1-[4-[(3-butyl-1-keto-2-isoquinolyl)methyl]-3-chloro-phenyl]sulfonylproline Formula: C25H27ClN2O5S MolecularWeight: 503.01028

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC2=CC=CC=C2C(=O)N1CC3=C(C=C(C=C3)S(=O)(=O)N4CCCC4C(=O)O)Cl

Isomeric SMILES

CCCCC1=CC2=CC=CC=C2C(=O)N1CC3=C(C=C(C=C3)S(=O)(=O)N4CCCC4C(=O)O)Cl

InChI

InChI=1S/C25H27ClN2O5S/c1-2-3-8-19-14-17-7-4-5-9-21(17)24(29)27(19)16-18-11-12-20(15-22(18)26)34(32,33)28-13-6-10-23(28)25(30)31/h4-5,7,9,11-12,14-15,23H,2-3,6,8,10,13,16H2,1H3,(H,30,31)