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

Systemtic Name: tert-butyl 4-[3-azanyl-4-(3-fluorophenyl)sulfonyl-phenyl]-1,4-diazepane-1-carboxylate Openeye Name: tert-butyl 4-[3-amino-4-(3-fluorophenyl)sulfonyl-phenyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[3-amino-4-(3-fluorophenyl)sulfonylphenyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[3-amino-4-(3-fluorophenyl)sulfonylphenyl]-1,4-diazepane-1-carboxylate Traditional Name: 4-[3-amino-4-(3-fluorophenyl)sulfonyl-phenyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester Formula: C22H28FN3O4S MolecularWeight: 449.538823

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H28FN3O4S/c1-22(2,3)30-21(27)26-11-5-10-25(12-13-26)17-8-9-20(19(24)15-17)31(28,29)18-7-4-6-16(23)14-18/h4,6-9,14-15H,5,10-13,24H2,1-3H3