3-methyl-N-[6-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyridin-3-yl]but-2-enamide

Systemtic Name: 3-methyl-N-[6-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyridin-3-yl]but-2-enamide Openeye Name: 3-methyl-N-[6-[4-(p-tolylsulfonyl)-1,4-diazepan-1-yl]-3-pyridyl]but-2-enamide CAS Name: 3-methyl-N-[6-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-pyridinyl]-2-butenamide IUPAC Name: 3-methyl-N-[6-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyridin-3-yl]but-2-enamide Traditional Name: 3-methyl-N-[6-(4-tosyl-1,4-diazepan-1-yl)-3-pyridyl]but-2-enamide Formula: C22H28N4O3S MolecularWeight: 428.54772

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H28N4O3S/c1-17(2)15-22(27)24-19-7-10-21(23-16-19)25-11-4-12-26(14-13-25)30(28,29)20-8-5-18(3)6-9-20/h5-10,15-16H,4,11-14H2,1-3H3,(H,24,27)