methyl 6-(2,2,2-trifluoroethylsulfamoylamino)hexanoate

C9H17F3N2O4S — CID 114811435

IUPACmethyl 6-(2,2,2-trifluoroethylsulfamoylamino)hexanoate
SMILESCOC(=O)CCCCCNS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2O4S/c1-18-8(15)5-3-2-4-6-13-19(16,17)14-7-9(10,11)12/h13-14H,2-7H2,1H3
InChIKeyLVNRIMIFFMIXRF-UHFFFAOYSA-N
MW306.31 g/mol
LogP0.71
Rot. Bonds9

About methyl 6-(2,2,2-trifluoroethylsulfamoylamino)hexanoate

methyl 6-(2,2,2-trifluoroethylsulfamoylamino)hexanoate (PubChem CID 114811435) has the molecular formula C9H17F3N2O4S and a molecular weight of 306.31 g/mol. Its IUPAC name is methyl 6-(2,2,2-trifluoroethylsulfamoylamino)hexanoate.

Molecular Properties

Compound Namemethyl 6-(2,2,2-trifluoroethylsulfamoylamino)hexanoate
PubChem CID114811435
Molecular FormulaC9H17F3N2O4S
Molecular Weight306.31 g/mol
Exact Mass306.09
IUPAC Namemethyl 6-(2,2,2-trifluoroethylsulfamoylamino)hexanoate
SMILESCOC(=O)CCCCCNS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2O4S/c1-18-8(15)5-3-2-4-6-13-19(16,17)14-7-9(10,11)12/h13-14H,2-7H2,1H3
InChIKeyLVNRIMIFFMIXRF-UHFFFAOYSA-N
XLogP0.71
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2,2,2-trifluoroethylsulfamoylamino)acetate
CID 114811439
methyl 4-(2,2,2-trifluoroethylsulfamoyl)butanoate
CID 61460318
4-(2,2,2-trifluoroethylsulfamoylamino)butan-1-ol
CID 106844053
N-(2,2,2-trifluoroethylsulfamoyl)butan-1-amine
CID 22621393
methyl 4-(trifluoromethylsulfonylamino)butanoate chloride
CID 157091886
dimethyl dotriacontanedioate
CID 14325565
5-methoxy-5-oxo-2-(2,2,2-trifluoroethylsulfamoylamino)pentanoic acid
CID 114806989
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl tricosanedioate
CID 12632762
methyl 6-[(3-ethoxy-3-oxopropyl)sulfonylamino]hexanoate
CID 61459374
methyl 6-[(3,5-difluorophenyl)sulfonylamino]hexanoate
CID 43409144
methyl 6-(pyrrolidin-1-ylsulfonylamino)hexanoate
CID 43423056

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,2,2-trifluoroethylsulfamoylamino)hexanoate?
The IUPAC name of methyl 6-(2,2,2-trifluoroethylsulfamoylamino)hexanoate (CID 114811435) is methyl 6-(2,2,2-trifluoroethylsulfamoylamino)hexanoate.
What is the SMILES notation for methyl 6-(2,2,2-trifluoroethylsulfamoylamino)hexanoate?
The canonical SMILES for methyl 6-(2,2,2-trifluoroethylsulfamoylamino)hexanoate is COC(=O)CCCCCNS(=O)(=O)NCC(F)(F)F.
What is the InChIKey of methyl 6-(2,2,2-trifluoroethylsulfamoylamino)hexanoate?
The InChIKey is LVNRIMIFFMIXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O4S/c1-18-8(15)5-3-2-4-6-13-19(16,17)14-7-9(10,11)12/h13-14H,2-7H2,1H3.
What are the key properties of methyl 6-(2,2,2-trifluoroethylsulfamoylamino)hexanoate?
methyl 6-(2,2,2-trifluoroethylsulfamoylamino)hexanoate has a molecular weight of 306.31 g/mol, XLogP of 0.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,2,2-trifluoroethylsulfamoylamino)hexanoate is sourced from PubChem (CID 114811435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).