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

C21H22N2O7S — CID 24569352

IUPAC2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde
SMILESO=Cc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C21H22N2O7S/c24-14-16-3-1-2-4-18(16)30-15-21(25)22-7-9-23(10-8-22)31(26,27)17-5-6-19-20(13-17)29-12-11-28-19/h1-6,13-14H,7-12,15H2
InChIKeySHMHAPWVOXHYTA-UHFFFAOYSA-N
MW446.48 g/mol
LogP1.18
Rot. Bonds6

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

2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde (PubChem CID 24569352) has the molecular formula C21H22N2O7S and a molecular weight of 446.48 g/mol. Its IUPAC name is 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde.

Molecular Properties

Compound Name2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde
PubChem CID24569352
Molecular FormulaC21H22N2O7S
Molecular Weight446.48 g/mol
Exact Mass446.11
IUPAC Name2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde
SMILESO=Cc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C21H22N2O7S/c24-14-16-3-1-2-4-18(16)30-15-21(25)22-7-9-23(10-8-22)31(26,27)17-5-6-19-20(13-17)29-12-11-28-19/h1-6,13-14H,7-12,15H2
InChIKeySHMHAPWVOXHYTA-UHFFFAOYSA-N
XLogP1.18
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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]-5-methoxybenzaldehyde
CID 24569559
2-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 9009658
2-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 34124023
3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-oxopropanoic acid
CID 2051972
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
CID 9496625
methyl 3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]benzoate
CID 55399239
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)piperazin-1-yl]-3-(2-hydroxyphenyl)propan-1-one
CID 55360032
phenyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carboxylate
CID 9116146
2-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde
CID 4992160
1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]propan-1-one
CID 110817153
2-(2-hydroxyphenoxy)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 4807182

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]benzaldehyde?
The IUPAC name of 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde (CID 24569352) is 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde.
What is the SMILES notation for 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde?
The canonical SMILES for 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde is O=Cc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde?
The InChIKey is SHMHAPWVOXHYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O7S/c24-14-16-3-1-2-4-18(16)30-15-21(25)22-7-9-23(10-8-22)31(26,27)17-5-6-19-20(13-17)29-12-11-28-19/h1-6,13-14H,7-12,15H2.
What are the key properties of 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde?
2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde has a molecular weight of 446.48 g/mol, XLogP of 1.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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]benzaldehyde is sourced from PubChem (CID 24569352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).