[2-[(1-cyanocyclohexyl)amino]-2-oxidanylidene-ethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

Systemtic Name: [2-[(1-cyanocyclohexyl)amino]-2-oxidanylidene-ethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate Openeye Name: [2-[(1-cyanocyclohexyl)amino]-2-oxo-ethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate CAS Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate Traditional Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid [2-[(1-cyanocyclohexyl)amino]-2-keto-ethyl] ester Formula: C25H27N3O5S MolecularWeight: 481.56398

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)(C#N)NC(=O)COC(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCC4=CC=CC=C4C3

Isomeric SMILES

C1CCC(CC1)(C#N)NC(=O)COC(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCC4=CC=CC=C4C3

InChI

InChI=1S/C25H27N3O5S/c26-18-25(13-4-1-5-14-25)27-23(29)17-33-24(30)20-8-10-22(11-9-20)34(31,32)28-15-12-19-6-2-3-7-21(19)16-28/h2-3,6-11H,1,4-5,12-17H2,(H,27,29)