2-(1-cyanopropylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid

C8H11F3N2O4S — CID 79792274

IUPAC2-(1-cyanopropylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCC(C#N)S(=O)(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H11F3N2O4S/c1-3-5(4-12)18(16,17)13-7(2,6(14)15)8(9,10)11/h5,13H,3H2,1-2H3,(H,14,15)
InChIKeyYQRBJZCTEFWYGF-UHFFFAOYSA-N
MW288.25 g/mol
LogP0.61
Rot. Bonds5

About 2-(1-cyanopropylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid

2-(1-cyanopropylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79792274) has the molecular formula C8H11F3N2O4S and a molecular weight of 288.25 g/mol. Its IUPAC name is 2-(1-cyanopropylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(1-cyanopropylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79792274
Molecular FormulaC8H11F3N2O4S
Molecular Weight288.25 g/mol
Exact Mass288.04
IUPAC Name2-(1-cyanopropylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCC(C#N)S(=O)(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H11F3N2O4S/c1-3-5(4-12)18(16,17)13-7(2,6(14)15)8(9,10)11/h5,13H,3H2,1-2H3,(H,14,15)
InChIKeyYQRBJZCTEFWYGF-UHFFFAOYSA-N
XLogP0.61
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyanopropylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-(1-cyanopropylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid (CID 79792274) is 2-(1-cyanopropylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-(1-cyanopropylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-(1-cyanopropylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid is CCC(C#N)S(=O)(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(1-cyanopropylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is YQRBJZCTEFWYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O4S/c1-3-5(4-12)18(16,17)13-7(2,6(14)15)8(9,10)11/h5,13H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-(1-cyanopropylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
2-(1-cyanopropylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 288.25 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyanopropylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79792274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).