tert-butyl 4-[3-azanyl-4-(phenylsulfonylamino)phenyl]-1,4-diazepane-1-carboxylate

Systemtic Name: tert-butyl 4-[3-azanyl-4-(phenylsulfonylamino)phenyl]-1,4-diazepane-1-carboxylate Openeye Name: tert-butyl 4-[3-amino-4-(benzenesulfonamido)phenyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[3-amino-4-(benzenesulfonamido)phenyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[3-amino-4-(benzenesulfonamido)phenyl]-1,4-diazepane-1-carboxylate Traditional Name: 4-[3-amino-4-(benzenesulfonamido)phenyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester Formula: C22H30N4O4S MolecularWeight: 446.563

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCCN(CC1)C2=CC(=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)N

Isomeric SMILES

CC(C)(C)OC(=O)N1CCCN(CC1)C2=CC(=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)N

InChI

InChI=1S/C22H30N4O4S/c1-22(2,3)30-21(27)26-13-7-12-25(14-15-26)17-10-11-20(19(23)16-17)24-31(28,29)18-8-5-4-6-9-18/h4-6,8-11,16,24H,7,12-15,23H2,1-3H3