2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]-5-methoxybenzaldehyde

C22H24N2O8S — CID 24569559

IUPAC2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]-5-methoxybenzaldehyde
SMILESCOc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c(C=O)c1
InChIInChI=1S/C22H24N2O8S/c1-29-17-2-4-19(16(12-17)14-25)32-15-22(26)23-6-8-24(9-7-23)33(27,28)18-3-5-20-21(13-18)31-11-10-30-20/h2-5,12-14H,6-11,15H2,1H3
InChIKeyDGKNKGORLYPZDC-UHFFFAOYSA-N
MW476.51 g/mol
LogP1.19
Rot. Bonds7

About 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]-5-methoxybenzaldehyde

2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]-5-methoxybenzaldehyde (PubChem CID 24569559) has the molecular formula C22H24N2O8S and a molecular weight of 476.51 g/mol. Its IUPAC name is 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]-5-methoxybenzaldehyde.

Molecular Properties

Compound Name2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]-5-methoxybenzaldehyde
PubChem CID24569559
Molecular FormulaC22H24N2O8S
Molecular Weight476.51 g/mol
Exact Mass476.13
IUPAC Name2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]-5-methoxybenzaldehyde
SMILESCOc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c(C=O)c1
InChIInChI=1S/C22H24N2O8S/c1-29-17-2-4-19(16(12-17)14-25)32-15-22(26)23-6-8-24(9-7-23)33(27,28)18-3-5-20-21(13-18)31-11-10-30-20/h2-5,12-14H,6-11,15H2,1H3
InChIKeyDGKNKGORLYPZDC-UHFFFAOYSA-N
XLogP1.19
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 24569352
2-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 9009658
methyl 3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]benzoate
CID 55399239
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 4852739
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
CID 9496625
3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-oxopropanoic acid
CID 2051972
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-formyl-4-methoxyphenoxy)-N-methylacetamide
CID 9199660
1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]propan-1-one
CID 110817153
2-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 34124023
N-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-2-methoxybenzamide
CID 3876123
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796737
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[2-(4-methoxyphenyl)ethyl]piperazine
CID 8688875

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]-5-methoxybenzaldehyde?
The IUPAC name of 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]-5-methoxybenzaldehyde (CID 24569559) is 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]-5-methoxybenzaldehyde.
What is the SMILES notation for 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]-5-methoxybenzaldehyde?
The canonical SMILES for 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]-5-methoxybenzaldehyde is COc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c(C=O)c1.
What is the InChIKey of 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]-5-methoxybenzaldehyde?
The InChIKey is DGKNKGORLYPZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O8S/c1-29-17-2-4-19(16(12-17)14-25)32-15-22(26)23-6-8-24(9-7-23)33(27,28)18-3-5-20-21(13-18)31-11-10-30-20/h2-5,12-14H,6-11,15H2,1H3.
What are the key properties of 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]-5-methoxybenzaldehyde?
2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]-5-methoxybenzaldehyde has a molecular weight of 476.51 g/mol, XLogP of 1.19, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]-5-methoxybenzaldehyde is sourced from PubChem (CID 24569559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).