1-[(7-bromanyl-1,3-benzodioxol-5-yl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane

Systemtic Name: 1-[(7-bromanyl-1,3-benzodioxol-5-yl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane Openeye Name: 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-(p-tolylsulfonyl)-1,4-diazepane CAS Name: 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane IUPAC Name: 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane Traditional Name: 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-tosyl-1,4-diazepane Formula: C20H23BrN2O4S MolecularWeight: 467.37662

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)CC3=CC4=C(C(=C3)Br)OCO4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)CC3=CC4=C(C(=C3)Br)OCO4

InChI

InChI=1S/C20H23BrN2O4S/c1-15-3-5-17(6-4-15)28(24,25)23-8-2-7-22(9-10-23)13-16-11-18(21)20-19(12-16)26-14-27-20/h3-6,11-12H,2,7-10,13-14H2,1H3