[dodecan-2-ylsulfonyl-[1-(5-triethylsilylfuran-3-yl)ethyl]amino] acetate

C26H49NO5SSi — CID 57000508

IUPAC[dodecan-2-ylsulfonyl-[1-(5-triethylsilylfuran-3-yl)ethyl]amino] acetate
SMILESCCCCCCCCCCC(C)S(=O)(=O)N(OC(C)=O)C(C)c1coc([Si](CC)(CC)CC)c1
InChIInChI=1S/C26H49NO5SSi/c1-8-12-13-14-15-16-17-18-19-22(5)33(29,30)27(32-24(7)28)23(6)25-20-26(31-21-25)34(9-2,10-3)11-4/h20-23H,8-19H2,1-7H3
InChIKeyZFUHLWVYABPYPS-UHFFFAOYSA-N
MW515.83 g/mol
LogP7.09
Rot. Bonds18

About [dodecan-2-ylsulfonyl-[1-(5-triethylsilylfuran-3-yl)ethyl]amino] acetate

[dodecan-2-ylsulfonyl-[1-(5-triethylsilylfuran-3-yl)ethyl]amino] acetate (PubChem CID 57000508) has the molecular formula C26H49NO5SSi and a molecular weight of 515.83 g/mol. Its IUPAC name is [dodecan-2-ylsulfonyl-[1-(5-triethylsilylfuran-3-yl)ethyl]amino] acetate.

Molecular Properties

Compound Name[dodecan-2-ylsulfonyl-[1-(5-triethylsilylfuran-3-yl)ethyl]amino] acetate
PubChem CID57000508
Molecular FormulaC26H49NO5SSi
Molecular Weight515.83 g/mol
Exact Mass515.31
IUPAC Name[dodecan-2-ylsulfonyl-[1-(5-triethylsilylfuran-3-yl)ethyl]amino] acetate
SMILESCCCCCCCCCCC(C)S(=O)(=O)N(OC(C)=O)C(C)c1coc([Si](CC)(CC)CC)c1
InChIInChI=1S/C26H49NO5SSi/c1-8-12-13-14-15-16-17-18-19-22(5)33(29,30)27(32-24(7)28)23(6)25-20-26(31-21-25)34(9-2,10-3)11-4/h20-23H,8-19H2,1-7H3
InChIKeyZFUHLWVYABPYPS-UHFFFAOYSA-N
XLogP7.09
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.83
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-3-oxo-1-(5-triethylsilylfuran-3-yl)pentadecyl] acetate
CID 57272898
[2-hydroxy-3-oxo-1-(5-triethylsilylfuran-3-yl)tetradecyl] acetate
CID 57127967
triethyl-[4-(2-nitrosohexadecan-4-yl)furan-2-yl]silane
CID 54439251
[2-hydroxy-2-(5-triethylsilylfuran-3-yl)ethyl] acetate
CID 19019873
1-(5-trimethylsilylfuran-3-yl)undecan-1-ol
CID 19885896
1-[5-[tert-butyl(dimethyl)silyl]furan-3-yl]tridecyl acetate
CID 15723411
1-(5-trimethylsilylfuran-3-yl)hexan-1-ol
CID 70413121
N-[3-oxo-2-(5-triethylsilylfuran-3-yl)tetradecyl]undecanamide
CID 19019904
1-hydroxy-N-[2-(5-triethylsilylfuran-3-yl)ethyl]dodecane-2-sulfonamide
CID 19019858
1-(5-trimethylsilylfuran-3-yl)tridecyl dodecanoate
CID 15037068
1-methyl-3-[1-(5-trimethylsilylfuran-3-yl)tridecyl]urea
CID 15037084
1-(5-triethylsilylfuran-3-yl)propan-1-one
CID 19991601

Frequently Asked Questions

What is the IUPAC name of [dodecan-2-ylsulfonyl-[1-(5-triethylsilylfuran-3-yl)ethyl]amino] acetate?
The IUPAC name of [dodecan-2-ylsulfonyl-[1-(5-triethylsilylfuran-3-yl)ethyl]amino] acetate (CID 57000508) is [dodecan-2-ylsulfonyl-[1-(5-triethylsilylfuran-3-yl)ethyl]amino] acetate.
What is the SMILES notation for [dodecan-2-ylsulfonyl-[1-(5-triethylsilylfuran-3-yl)ethyl]amino] acetate?
The canonical SMILES for [dodecan-2-ylsulfonyl-[1-(5-triethylsilylfuran-3-yl)ethyl]amino] acetate is CCCCCCCCCCC(C)S(=O)(=O)N(OC(C)=O)C(C)c1coc([Si](CC)(CC)CC)c1.
What is the InChIKey of [dodecan-2-ylsulfonyl-[1-(5-triethylsilylfuran-3-yl)ethyl]amino] acetate?
The InChIKey is ZFUHLWVYABPYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49NO5SSi/c1-8-12-13-14-15-16-17-18-19-22(5)33(29,30)27(32-24(7)28)23(6)25-20-26(31-21-25)34(9-2,10-3)11-4/h20-23H,8-19H2,1-7H3.
What are the key properties of [dodecan-2-ylsulfonyl-[1-(5-triethylsilylfuran-3-yl)ethyl]amino] acetate?
[dodecan-2-ylsulfonyl-[1-(5-triethylsilylfuran-3-yl)ethyl]amino] acetate has a molecular weight of 515.83 g/mol, XLogP of 7.09, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [dodecan-2-ylsulfonyl-[1-(5-triethylsilylfuran-3-yl)ethyl]amino] acetate is sourced from PubChem (CID 57000508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).