[5-(tert-butylamino)-7-(4-methylphenyl)-2,3-dihydro-1H-1,4-diazepin-2-yl]methanesulfonate

Systemtic Name: [5-(tert-butylamino)-7-(4-methylphenyl)-2,3-dihydro-1H-1,4-diazepin-2-yl]methanesulfonate Openeye Name: [5-(tert-butylamino)-7-(p-tolyl)-2,3-dihydro-1H-1,4-diazepin-2-yl]methanesulfonate CAS Name: [5-(tert-butylamino)-7-(4-methylphenyl)-2,3-dihydro-1H-1,4-diazepin-2-yl]methanesulfonate IUPAC Name: [5-(tert-butylamino)-7-(4-methylphenyl)-2,3-dihydro-1H-1,4-diazepin-2-yl]methanesulfonate Traditional Name: [5-(tert-butylamino)-7-(p-tolyl)-2,3-dihydro-1H-1,4-diazepin-2-yl]methanesulfonate Formula: C17H24N3O3S- MolecularWeight: 350.45576

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=CC(=NCC(N2)CS(=O)(=O)[O-])NC(C)(C)C

Isomeric SMILES

CC1=CC=C(C=C1)C2=CC(=NCC(N2)CS(=O)(=O)[O-])NC(C)(C)C

InChI

InChI=1S/C17H25N3O3S/c1-12-5-7-13(8-6-12)15-9-16(20-17(2,3)4)18-10-14(19-15)11-24(21,22)23/h5-9,14,19H,10-11H2,1-4H3,(H,18,20)(H,21,22,23)/p-1