4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2,6-dimethoxypyrimidine

C18H22N4O6S — CID 42154871

IUPAC4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2,6-dimethoxypyrimidine
SMILESCOc1cc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc(OC)n1
InChIInChI=1S/C18H22N4O6S/c1-25-17-12-16(19-18(20-17)26-2)21-5-7-22(8-6-21)29(23,24)13-3-4-14-15(11-13)28-10-9-27-14/h3-4,11-12H,5-10H2,1-2H3
InChIKeyGLFCQCCSBQGDPA-UHFFFAOYSA-N
MW422.46 g/mol
LogP0.78
Rot. Bonds5

About 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2,6-dimethoxypyrimidine

4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2,6-dimethoxypyrimidine (PubChem CID 42154871) has the molecular formula C18H22N4O6S and a molecular weight of 422.46 g/mol. Its IUPAC name is 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2,6-dimethoxypyrimidine.

Molecular Properties

Compound Name4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2,6-dimethoxypyrimidine
PubChem CID42154871
Molecular FormulaC18H22N4O6S
Molecular Weight422.46 g/mol
Exact Mass422.13
IUPAC Name4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2,6-dimethoxypyrimidine
SMILESCOc1cc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc(OC)n1
InChIInChI=1S/C18H22N4O6S/c1-25-17-12-16(19-18(20-17)26-2)21-5-7-22(8-6-21)29(23,24)13-3-4-14-15(11-13)28-10-9-27-14/h3-4,11-12H,5-10H2,1-2H3
InChIKeyGLFCQCCSBQGDPA-UHFFFAOYSA-N
XLogP0.78
TPSA103.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2,6-dimethoxypyrimidine with MolForge

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Related Compounds

4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-methoxy-2-methylpyrimidine
CID 122332455
4-[4-(benzenesulfonyl)piperazin-1-yl]-2,6-dimethoxypyrimidine
CID 42154688
4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,6-dimethoxypyrimidine
CID 121065332
6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N,N,2-trimethylpyrimidin-4-amine
CID 50748470
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pyrazine
CID 2569467
4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-piperidin-1-ylpyrimidine
CID 122343154
3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyridazine
CID 122336539
4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-methyl-6-pyrrol-1-ylpyrimidine
CID 122342549
1-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-3-yl]azepane
CID 122335094
4-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2,6-dimethoxypyrimidine
CID 42154829
4-methoxy-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-methylpyrimidine
CID 42473791
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-5-methyl-1,3,4-oxadiazole
CID 110419118

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2,6-dimethoxypyrimidine?
The IUPAC name of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2,6-dimethoxypyrimidine (CID 42154871) is 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2,6-dimethoxypyrimidine.
What is the SMILES notation for 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2,6-dimethoxypyrimidine?
The canonical SMILES for 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2,6-dimethoxypyrimidine is COc1cc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc(OC)n1.
What is the InChIKey of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2,6-dimethoxypyrimidine?
The InChIKey is GLFCQCCSBQGDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O6S/c1-25-17-12-16(19-18(20-17)26-2)21-5-7-22(8-6-21)29(23,24)13-3-4-14-15(11-13)28-10-9-27-14/h3-4,11-12H,5-10H2,1-2H3.
What are the key properties of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2,6-dimethoxypyrimidine?
4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2,6-dimethoxypyrimidine has a molecular weight of 422.46 g/mol, XLogP of 0.78, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2,6-dimethoxypyrimidine is sourced from PubChem (CID 42154871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).