2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone

C21H24N2O5S — CID 2998672

IUPAC2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)cc1C
InChIInChI=1S/C21H24N2O5S/c1-15-7-8-17(13-16(15)2)29(25,26)23-11-9-22(10-12-23)21(24)20-14-27-18-5-3-4-6-19(18)28-20/h3-8,13,20H,9-12,14H2,1-2H3
InChIKeyWPCWVOQEDYIZGS-UHFFFAOYSA-N
MW416.50 g/mol
LogP1.98
Rot. Bonds3

About 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 2998672) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID2998672
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)cc1C
InChIInChI=1S/C21H24N2O5S/c1-15-7-8-17(13-16(15)2)29(25,26)23-11-9-22(10-12-23)21(24)20-14-27-18-5-3-4-6-19(18)28-20/h3-8,13,20H,9-12,14H2,1-2H3
InChIKeyWPCWVOQEDYIZGS-UHFFFAOYSA-N
XLogP1.98
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2,3-Dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3687233
2,3-Dihydro-1,4-benzodioxin-3-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 3782995
N'-(3,4-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 16187403
2,3-Dihydro-1,4-benzodioxin-3-yl-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 16319566
[2-Oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 3959101
[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 5967798
1-[4-(3,4-Dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethylphenoxy)ethanone
CID 2970516
4-(2-Ethoxyphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 2997611
[2-[4-(4-Methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-phenoxyacetate
CID 2999011
1-[4-(3,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 4795384
[4-(2,5-Difluorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 16314650
2-(Biphenyl-2-yloxy)-1-(4-(2,3-dihydrobenzo[b][1,4]dioxin-6-ylsulfonyl)piperazin-1-yl)ethanone
CID 2577945

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone (CID 2998672) is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)cc1C.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is WPCWVOQEDYIZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-15-7-8-17(13-16(15)2)29(25,26)23-11-9-22(10-12-23)21(24)20-14-27-18-5-3-4-6-19(18)28-20/h3-8,13,20H,9-12,14H2,1-2H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 416.50 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 2998672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).