(4-pyrrolidin-1-ylcarbonylphenyl)methyl 2-(4-bromanyl-2-methyl-phenyl)sulfanylethanoate

Systemtic Name: (4-pyrrolidin-1-ylcarbonylphenyl)methyl 2-(4-bromanyl-2-methyl-phenyl)sulfanylethanoate Openeye Name: [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-(4-bromo-2-methyl-phenyl)sulfanylacetate CAS Name: 2-[(4-bromo-2-methylphenyl)thio]acetic acid [4-[oxo(1-pyrrolidinyl)methyl]phenyl]methyl ester IUPAC Name: [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate Traditional Name: 2-[(4-bromo-2-methyl-phenyl)thio]acetic acid [4-(pyrrolidine-1-carbonyl)benzyl] ester Formula: C21H22BrNO3S MolecularWeight: 448.37328

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)Br)SCC(=O)OCC2=CC=C(C=C2)C(=O)N3CCCC3

Isomeric SMILES

CC1=C(C=CC(=C1)Br)SCC(=O)OCC2=CC=C(C=C2)C(=O)N3CCCC3

InChI

InChI=1S/C21H22BrNO3S/c1-15-12-18(22)8-9-19(15)27-14-20(24)26-13-16-4-6-17(7-5-16)21(25)23-10-2-3-11-23/h4-9,12H,2-3,10-11,13-14H2,1H3