(E)-3-(2-methoxy-5-methyl-phenyl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one

Systemtic Name: (E)-3-(2-methoxy-5-methyl-phenyl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one Openeye Name: (E)-3-(2-methoxy-5-methyl-phenyl)-1-[4-(p-tolylsulfonyl)-1,4-diazepan-1-yl]prop-2-en-1-one CAS Name: (E)-3-(2-methoxy-5-methylphenyl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-propen-1-one IUPAC Name: (E)-3-(2-methoxy-5-methylphenyl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one Traditional Name: (E)-3-(2-methoxy-5-methyl-phenyl)-1-(4-tosyl-1,4-diazepan-1-yl)prop-2-en-1-one Formula: C23H28N2O4S MolecularWeight: 428.54442

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)C(=O)C=CC3=C(C=CC(=C3)C)OC

Isomeric SMILES

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

InChI

InChI=1S/C23H28N2O4S/c1-18-5-9-21(10-6-18)30(27,28)25-14-4-13-24(15-16-25)23(26)12-8-20-17-19(2)7-11-22(20)29-3/h5-12,17H,4,13-16H2,1-3H3/b12-8+