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

Systemtic Name: [2-oxidanylidene-2-(prop-2-ynylamino)ethyl] 2-chloranyl-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate Openeye Name: [2-oxo-2-(prop-2-ynylamino)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-oxo-2-(prop-2-ynylamino)ethyl] ester IUPAC Name: [2-oxo-2-(prop-2-ynylamino)ethyl] 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-(propargylamino)ethyl] ester Formula: C21H19ClN2O5S MolecularWeight: 446.90396

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Descriptors Computed from Structure

Canonical SMILES:

C#CCNC(=O)COC(=O)C1=C(C=CC(=C1)S(=O)(=O)N2CCC3=CC=CC=C3C2)Cl

Isomeric SMILES

C#CCNC(=O)COC(=O)C1=C(C=CC(=C1)S(=O)(=O)N2CCC3=CC=CC=C3C2)Cl

InChI

InChI=1S/C21H19ClN2O5S/c1-2-10-23-20(25)14-29-21(26)18-12-17(7-8-19(18)22)30(27,28)24-11-9-15-5-3-4-6-16(15)13-24/h1,3-8,12H,9-11,13-14H2,(H,23,25)