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

C20H22ClNO7S2 — CID 2404708

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate
SMILESO=C(CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)OCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C20H22ClNO7S2/c21-19-8-7-18(30-19)15(23)13-29-20(24)4-2-1-3-9-22-31(25,26)14-5-6-16-17(12-14)28-11-10-27-16/h5-8,12,22H,1-4,9-11,13H2
InChIKeyVNOGMPFLMKXUDE-UHFFFAOYSA-N
MW487.98 g/mol
LogP3.44
Rot. Bonds11

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

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate (PubChem CID 2404708) has the molecular formula C20H22ClNO7S2 and a molecular weight of 487.98 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate
PubChem CID2404708
Molecular FormulaC20H22ClNO7S2
Molecular Weight487.98 g/mol
Exact Mass487.05
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate
SMILESO=C(CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)OCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C20H22ClNO7S2/c21-19-8-7-18(30-19)15(23)13-29-20(24)4-2-1-3-9-22-31(25,26)14-5-6-16-17(12-14)28-11-10-27-16/h5-8,12,22H,1-4,9-11,13H2
InChIKeyVNOGMPFLMKXUDE-UHFFFAOYSA-N
XLogP3.44
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.98
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,5-dimethylphenyl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate
CID 3407201
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 41035928
[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-(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
(2,4-dichlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 32831876
(2-nitrophenyl)methyl 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate
CID 35521413
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate
CID 16560875
methyl 3-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoyloxymethyl]benzoate
CID 35521425
N-tert-butyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 30780673
N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 35603405

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate (CID 2404708) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate is O=C(CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)OCC(=O)c1ccc(Cl)s1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate?
The InChIKey is VNOGMPFLMKXUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO7S2/c21-19-8-7-18(30-19)15(23)13-29-20(24)4-2-1-3-9-22-31(25,26)14-5-6-16-17(12-14)28-11-10-27-16/h5-8,12,22H,1-4,9-11,13H2.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate has a molecular weight of 487.98 g/mol, XLogP of 3.44, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate is sourced from PubChem (CID 2404708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).