1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-pyridin-3-yl-propan-1-one

Systemtic Name: 1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-pyridin-3-yl-propan-1-one Openeye Name: 1-[4-(p-tolylsulfonyl)-1,4-diazepan-1-yl]-3-(3-pyridyl)propan-1-one CAS Name: 1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-(3-pyridinyl)-1-propanone IUPAC Name: 1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one Traditional Name: 3-(3-pyridyl)-1-(4-tosyl-1,4-diazepan-1-yl)propan-1-one Formula: C20H25N3O3S MolecularWeight: 387.4958

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)C(=O)CCC3=CN=CC=C3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)C(=O)CCC3=CN=CC=C3

InChI

InChI=1S/C20H25N3O3S/c1-17-5-8-19(9-6-17)27(25,26)23-13-3-12-22(14-15-23)20(24)10-7-18-4-2-11-21-16-18/h2,4-6,8-9,11,16H,3,7,10,12-15H2,1H3