methyl 3-[2-methoxyethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoate

C9H17F3N2O5S — CID 114811600

IUPACmethyl 3-[2-methoxyethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoate
SMILESCOCCN(CCC(=O)OC)S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2O5S/c1-18-6-5-14(4-3-8(15)19-2)20(16,17)13-7-9(10,11)12/h13H,3-7H2,1-2H3
InChIKeyNKVYATZERCIGAU-UHFFFAOYSA-N
MW322.31 g/mol
LogP-0.11
Rot. Bonds9

About methyl 3-[2-methoxyethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoate

methyl 3-[2-methoxyethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoate (PubChem CID 114811600) has the molecular formula C9H17F3N2O5S and a molecular weight of 322.31 g/mol. Its IUPAC name is methyl 3-[2-methoxyethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-methoxyethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoate
PubChem CID114811600
Molecular FormulaC9H17F3N2O5S
Molecular Weight322.31 g/mol
Exact Mass322.08
IUPAC Namemethyl 3-[2-methoxyethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoate
SMILESCOCCN(CCC(=O)OC)S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2O5S/c1-18-6-5-14(4-3-8(15)19-2)20(16,17)13-7-9(10,11)12/h13H,3-7H2,1-2H3
InChIKeyNKVYATZERCIGAU-UHFFFAOYSA-N
XLogP-0.11
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-methoxyethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoate?
The IUPAC name of methyl 3-[2-methoxyethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoate (CID 114811600) is methyl 3-[2-methoxyethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoate.
What is the SMILES notation for methyl 3-[2-methoxyethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoate?
The canonical SMILES for methyl 3-[2-methoxyethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoate is COCCN(CCC(=O)OC)S(=O)(=O)NCC(F)(F)F.
What is the InChIKey of methyl 3-[2-methoxyethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoate?
The InChIKey is NKVYATZERCIGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O5S/c1-18-6-5-14(4-3-8(15)19-2)20(16,17)13-7-9(10,11)12/h13H,3-7H2,1-2H3.
What are the key properties of methyl 3-[2-methoxyethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoate?
methyl 3-[2-methoxyethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoate has a molecular weight of 322.31 g/mol, XLogP of -0.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-methoxyethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoate is sourced from PubChem (CID 114811600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).