methyl 3-[methyl-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]amino]propanoate

C8H15F3N2O5S — CID 113317193

IUPACmethyl 3-[methyl-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]amino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C8H15F3N2O5S/c1-13(4-3-7(15)18-2)19(16,17)12-5-6(14)8(9,10)11/h6,12,14H,3-5H2,1-2H3
InChIKeyBWBDNCPYHMGQPT-UHFFFAOYSA-N
MW308.28 g/mol
LogP-0.76
Rot. Bonds7

About methyl 3-[methyl-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]amino]propanoate

methyl 3-[methyl-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]amino]propanoate (PubChem CID 113317193) has the molecular formula C8H15F3N2O5S and a molecular weight of 308.28 g/mol. Its IUPAC name is methyl 3-[methyl-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[methyl-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]amino]propanoate
PubChem CID113317193
Molecular FormulaC8H15F3N2O5S
Molecular Weight308.28 g/mol
Exact Mass308.07
IUPAC Namemethyl 3-[methyl-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]amino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C8H15F3N2O5S/c1-13(4-3-7(15)18-2)19(16,17)12-5-6(14)8(9,10)11/h6,12,14H,3-5H2,1-2H3
InChIKeyBWBDNCPYHMGQPT-UHFFFAOYSA-N
XLogP-0.76
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]amino]propanoate?
The IUPAC name of methyl 3-[methyl-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]amino]propanoate (CID 113317193) is methyl 3-[methyl-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[methyl-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]amino]propanoate?
The canonical SMILES for methyl 3-[methyl-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]amino]propanoate is COC(=O)CCN(C)S(=O)(=O)NCC(O)C(F)(F)F.
What is the InChIKey of methyl 3-[methyl-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]amino]propanoate?
The InChIKey is BWBDNCPYHMGQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2O5S/c1-13(4-3-7(15)18-2)19(16,17)12-5-6(14)8(9,10)11/h6,12,14H,3-5H2,1-2H3.
What are the key properties of methyl 3-[methyl-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]amino]propanoate?
methyl 3-[methyl-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]amino]propanoate has a molecular weight of 308.28 g/mol, XLogP of -0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]amino]propanoate is sourced from PubChem (CID 113317193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).