tert-butyl 4-[4-(4-chloranylphenoxy)isoquinolin-5-yl]sulfonyl-1,4-diazepane-1-carboxylate

Systemtic Name: tert-butyl 4-[4-(4-chloranylphenoxy)isoquinolin-5-yl]sulfonyl-1,4-diazepane-1-carboxylate Openeye Name: tert-butyl 4-[[4-(4-chlorophenoxy)-5-isoquinolyl]sulfonyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[[4-(4-chlorophenoxy)-5-isoquinolinyl]sulfonyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[4-(4-chlorophenoxy)isoquinolin-5-yl]sulfonyl-1,4-diazepane-1-carboxylate Traditional Name: 4-[[4-(4-chlorophenoxy)-5-isoquinolyl]sulfonyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester Formula: C25H28ClN3O5S MolecularWeight: 518.02492

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCCN(CC1)S(=O)(=O)C2=CC=CC3=CN=CC(=C32)OC4=CC=C(C=C4)Cl

Isomeric SMILES

CC(C)(C)OC(=O)N1CCCN(CC1)S(=O)(=O)C2=CC=CC3=CN=CC(=C32)OC4=CC=C(C=C4)Cl

InChI

InChI=1S/C25H28ClN3O5S/c1-25(2,3)34-24(30)28-12-5-13-29(15-14-28)35(31,32)22-7-4-6-18-16-27-17-21(23(18)22)33-20-10-8-19(26)9-11-20/h4,6-11,16-17H,5,12-15H2,1-3H3