[2-(butan-2-ylamino)-2-oxidanylidene-ethyl] 2-chloranyl-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

Systemtic Name: [2-(butan-2-ylamino)-2-oxidanylidene-ethyl] 2-chloranyl-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate Openeye Name: [2-oxo-2-(sec-butylamino)ethyl] 2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate CAS Name: 2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid [2-(butan-2-ylamino)-2-oxoethyl] ester IUPAC Name: [2-(butan-2-ylamino)-2-oxoethyl] 2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate Traditional Name: 2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid [2-keto-2-(sec-butylamino)ethyl] ester Formula: C22H25ClN2O5S MolecularWeight: 464.9623

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)NC(=O)COC(=O)C1=C(C=CC(=C1)S(=O)(=O)N2CCC3=CC=CC=C3C2)Cl

Isomeric SMILES

CCC(C)NC(=O)COC(=O)C1=C(C=CC(=C1)S(=O)(=O)N2CCC3=CC=CC=C3C2)Cl

InChI

InChI=1S/C22H25ClN2O5S/c1-3-15(2)24-21(26)14-30-22(27)19-12-18(8-9-20(19)23)31(28,29)25-11-10-16-6-4-5-7-17(16)13-25/h4-9,12,15H,3,10-11,13-14H2,1-2H3,(H,24,26)