[5-azanyl-7-(3,4-dimethylphenyl)-2,3-dihydro-1H-1,4-diazepin-2-yl]methanesulfonate

Systemtic Name: [5-azanyl-7-(3,4-dimethylphenyl)-2,3-dihydro-1H-1,4-diazepin-2-yl]methanesulfonate Openeye Name: [5-amino-7-(3,4-dimethylphenyl)-2,3-dihydro-1H-1,4-diazepin-2-yl]methanesulfonate CAS Name: [5-amino-7-(3,4-dimethylphenyl)-2,3-dihydro-1H-1,4-diazepin-2-yl]methanesulfonate IUPAC Name: [5-amino-7-(3,4-dimethylphenyl)-2,3-dihydro-1H-1,4-diazepin-2-yl]methanesulfonate Traditional Name: [5-amino-7-(3,4-dimethylphenyl)-2,3-dihydro-1H-1,4-diazepin-2-yl]methanesulfonate Formula: C14H18N3O3S- MolecularWeight: 308.37602

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H19N3O3S/c1-9-3-4-11(5-10(9)2)13-6-14(15)16-7-12(17-13)8-21(18,19)20/h3-6,12,17H,7-8H2,1-2H3,(H2,15,16)(H,18,19,20)/p-1