methyl 2-[3-(aminomethyl)-2-cyclopentyl-4-(4-methylsulfanylphenyl)sulfonyl-phenyl]ethanoate

Systemtic Name: methyl 2-[3-(aminomethyl)-2-cyclopentyl-4-(4-methylsulfanylphenyl)sulfonyl-phenyl]ethanoate Openeye Name: methyl 2-[3-(aminomethyl)-2-cyclopentyl-4-(4-methylsulfanylphenyl)sulfonyl-phenyl]acetate CAS Name: 2-[3-(aminomethyl)-2-cyclopentyl-4-[4-(methylthio)phenyl]sulfonylphenyl]acetic acid methyl ester IUPAC Name: methyl 2-[3-(aminomethyl)-2-cyclopentyl-4-(4-methylsulfanylphenyl)sulfonylphenyl]acetate Traditional Name: 2-[3-(aminomethyl)-2-cyclopentyl-4-[4-(methylthio)phenyl]sulfonyl-phenyl]acetic acid methyl ester Formula: C22H27NO4S2 MolecularWeight: 433.58408

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC1=C(C(=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)SC)CN)C3CCCC3

Isomeric SMILES

COC(=O)CC1=C(C(=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)SC)CN)C3CCCC3

InChI

InChI=1S/C22H27NO4S2/c1-27-21(24)13-16-7-12-20(19(14-23)22(16)15-5-3-4-6-15)29(25,26)18-10-8-17(28-2)9-11-18/h7-12,15H,3-6,13-14,23H2,1-2H3