(2,2-dioxo-1,3,2λ6-benzodioxathiol-4-yl) 6-(decanoylamino)hexanoate

C22H33NO7S — CID 141057477

IUPAC(2,2-dioxo-1,3,2λ6-benzodioxathiol-4-yl) 6-(decanoylamino)hexanoate
SMILESCCCCCCCCCC(=O)NCCCCCC(=O)Oc1cccc2c1OS(=O)(=O)O2
InChIInChI=1S/C22H33NO7S/c1-2-3-4-5-6-7-9-15-20(24)23-17-11-8-10-16-21(25)28-18-13-12-14-19-22(18)30-31(26,27)29-19/h12-14H,2-11,15-17H2,1H3,(H,23,24)
InChIKeyQVCZJUWLIZCVRB-UHFFFAOYSA-N
MW455.57 g/mol
LogP4.43
Rot. Bonds15

About (2,2-dioxo-1,3,2λ6-benzodioxathiol-4-yl) 6-(decanoylamino)hexanoate

(2,2-dioxo-1,3,2λ6-benzodioxathiol-4-yl) 6-(decanoylamino)hexanoate (PubChem CID 141057477) has the molecular formula C22H33NO7S and a molecular weight of 455.57 g/mol. Its IUPAC name is (2,2-dioxo-1,3,2λ6-benzodioxathiol-4-yl) 6-(decanoylamino)hexanoate.

Molecular Properties

Compound Name(2,2-dioxo-1,3,2λ6-benzodioxathiol-4-yl) 6-(decanoylamino)hexanoate
PubChem CID141057477
Molecular FormulaC22H33NO7S
Molecular Weight455.57 g/mol
Exact Mass455.20
IUPAC Name(2,2-dioxo-1,3,2λ6-benzodioxathiol-4-yl) 6-(decanoylamino)hexanoate
SMILESCCCCCCCCCC(=O)NCCCCCC(=O)Oc1cccc2c1OS(=O)(=O)O2
InChIInChI=1S/C22H33NO7S/c1-2-3-4-5-6-7-9-15-20(24)23-17-11-8-10-16-21(25)28-18-13-12-14-19-22(18)30-31(26,27)29-19/h12-14H,2-11,15-17H2,1H3,(H,23,24)
InChIKeyQVCZJUWLIZCVRB-UHFFFAOYSA-N
XLogP4.43
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2,2-dioxo-1,3,2λ6-benzodioxathiol-4-yl) 6-(decanoylamino)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-[6-(decanoylamino)hexanoyloxy]benzenesulfonic acid
CID 21226520
methyl 5-(octadecanoylamino)pentanoate
CID 155660844
methyl 6-(nonanoylamino)hexanoate
CID 43423430
methyl 10-(octadecanoylamino)decanoate
CID 54073329
phenyl 6-(decanoylamino)hexanoate;sulfuric acid
CID 23211099
6-(decylamino)-6-oxohexaneperoxoic acid
CID 159894455
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
methyl 4-(tridecanoylamino)butanoate
CID 101398455
N-[7-(dodecanoylamino)heptyl]dodecanamide
CID 4580774
N-hexadecylhexanamide
CID 4953738
N-dodecylhexanamide
CID 3362981

Frequently Asked Questions

What is the IUPAC name of (2,2-dioxo-1,3,2λ6-benzodioxathiol-4-yl) 6-(decanoylamino)hexanoate?
The IUPAC name of (2,2-dioxo-1,3,2λ6-benzodioxathiol-4-yl) 6-(decanoylamino)hexanoate (CID 141057477) is (2,2-dioxo-1,3,2λ6-benzodioxathiol-4-yl) 6-(decanoylamino)hexanoate.
What is the SMILES notation for (2,2-dioxo-1,3,2λ6-benzodioxathiol-4-yl) 6-(decanoylamino)hexanoate?
The canonical SMILES for (2,2-dioxo-1,3,2λ6-benzodioxathiol-4-yl) 6-(decanoylamino)hexanoate is CCCCCCCCCC(=O)NCCCCCC(=O)Oc1cccc2c1OS(=O)(=O)O2.
What is the InChIKey of (2,2-dioxo-1,3,2λ6-benzodioxathiol-4-yl) 6-(decanoylamino)hexanoate?
The InChIKey is QVCZJUWLIZCVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO7S/c1-2-3-4-5-6-7-9-15-20(24)23-17-11-8-10-16-21(25)28-18-13-12-14-19-22(18)30-31(26,27)29-19/h12-14H,2-11,15-17H2,1H3,(H,23,24).
What are the key properties of (2,2-dioxo-1,3,2λ6-benzodioxathiol-4-yl) 6-(decanoylamino)hexanoate?
(2,2-dioxo-1,3,2λ6-benzodioxathiol-4-yl) 6-(decanoylamino)hexanoate has a molecular weight of 455.57 g/mol, XLogP of 4.43, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dioxo-1,3,2λ6-benzodioxathiol-4-yl) 6-(decanoylamino)hexanoate is sourced from PubChem (CID 141057477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).