methyl 3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl-methylamino]propanoate

C8H16F2N2O5S — CID 113462885

IUPACmethyl 3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)NCC(F)(F)CO
InChIInChI=1S/C8H16F2N2O5S/c1-12(4-3-7(14)17-2)18(15,16)11-5-8(9,10)6-13/h11,13H,3-6H2,1-2H3
InChIKeyBBBZZWUDCNZCJJ-UHFFFAOYSA-N
MW290.29 g/mol
LogP-1.06
Rot. Bonds8

About methyl 3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl-methylamino]propanoate

methyl 3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl-methylamino]propanoate (PubChem CID 113462885) has the molecular formula C8H16F2N2O5S and a molecular weight of 290.29 g/mol. Its IUPAC name is methyl 3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl-methylamino]propanoate
PubChem CID113462885
Molecular FormulaC8H16F2N2O5S
Molecular Weight290.29 g/mol
Exact Mass290.07
IUPAC Namemethyl 3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)NCC(F)(F)CO
InChIInChI=1S/C8H16F2N2O5S/c1-12(4-3-7(14)17-2)18(15,16)11-5-8(9,10)6-13/h11,13H,3-6H2,1-2H3
InChIKeyBBBZZWUDCNZCJJ-UHFFFAOYSA-N
XLogP-1.06
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl-methylamino]propanoate?
The IUPAC name of methyl 3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl-methylamino]propanoate (CID 113462885) is methyl 3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl-methylamino]propanoate is COC(=O)CCN(C)S(=O)(=O)NCC(F)(F)CO.
What is the InChIKey of methyl 3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl-methylamino]propanoate?
The InChIKey is BBBZZWUDCNZCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F2N2O5S/c1-12(4-3-7(14)17-2)18(15,16)11-5-8(9,10)6-13/h11,13H,3-6H2,1-2H3.
What are the key properties of methyl 3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl-methylamino]propanoate?
methyl 3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl-methylamino]propanoate has a molecular weight of 290.29 g/mol, XLogP of -1.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl-methylamino]propanoate is sourced from PubChem (CID 113462885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).