4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylsulfonylphenoxy)-5-nitro-pyrimidine

Systemtic Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylsulfonylphenoxy)-5-nitro-pyrimidine Openeye Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylsulfonylphenoxy)-5-nitro-pyrimidine CAS Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-6-(4-methylsulfonylphenoxy)-5-nitropyrimidine IUPAC Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylsulfonylphenoxy)-5-nitropyrimidine Traditional Name: 4-(4-mesylphenoxy)-5-nitro-6-(4-piperonylpiperazino)pyrimidine Formula: C23H23N5O7S MolecularWeight: 513.52302

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC=C(C=C1)OC2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CS(=O)(=O)C1=CC=C(C=C1)OC2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C23H23N5O7S/c1-36(31,32)18-5-3-17(4-6-18)35-23-21(28(29)30)22(24-14-25-23)27-10-8-26(9-11-27)13-16-2-7-19-20(12-16)34-15-33-19/h2-7,12,14H,8-11,13,15H2,1H3