[2-(2,5-dimethylphenyl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate

C24H29NO7S — CID 3407201

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate
SMILESCc1ccc(C)c(C(=O)COC(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C24H29NO7S/c1-17-7-8-18(2)20(14-17)21(26)16-32-24(27)6-4-3-5-11-25-33(28,29)19-9-10-22-23(15-19)31-13-12-30-22/h7-10,14-15,25H,3-6,11-13,16H2,1-2H3
InChIKeyZBOQUVOZEVBSKW-UHFFFAOYSA-N
MW475.56 g/mol
LogP3.34
Rot. Bonds11

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate (PubChem CID 3407201) has the molecular formula C24H29NO7S and a molecular weight of 475.56 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate
PubChem CID3407201
Molecular FormulaC24H29NO7S
Molecular Weight475.56 g/mol
Exact Mass475.17
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate
SMILESCc1ccc(C)c(C(=O)COC(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C24H29NO7S/c1-17-7-8-18(2)20(14-17)21(26)16-32-24(27)6-4-3-5-11-25-33(28,29)19-9-10-22-23(15-19)31-13-12-30-22/h7-10,14-15,25H,3-6,11-13,16H2,1-2H3
InChIKeyZBOQUVOZEVBSKW-UHFFFAOYSA-N
XLogP3.34
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(2,5-dimethylphenyl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate with MolForge

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Related Compounds

[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate
CID 30556391
ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 43008756
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate
CID 2404708
[2-(4-methoxyphenyl)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 42988319
[2-(4-acetamidophenyl)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 55322613
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate
CID 16560875
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212502
methyl 3-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoyloxymethyl]benzoate
CID 35521425
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
CID 7978287
(2-nitrophenyl)methyl 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate
CID 35521413
N-tert-butyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 30780673
2-(4-propoxyphenoxy)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 55322667

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate (CID 3407201) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate is Cc1ccc(C)c(C(=O)COC(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate?
The InChIKey is ZBOQUVOZEVBSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO7S/c1-17-7-8-18(2)20(14-17)21(26)16-32-24(27)6-4-3-5-11-25-33(28,29)19-9-10-22-23(15-19)31-13-12-30-22/h7-10,14-15,25H,3-6,11-13,16H2,1-2H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate has a molecular weight of 475.56 g/mol, XLogP of 3.34, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate is sourced from PubChem (CID 3407201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).