2-[(5-bromo-3-pyridinyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid

C9H8BrF3N2O4S — CID 79258977

IUPAC2-[(5-bromo-3-pyridinyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)S(=O)(=O)c1cncc(Br)c1
InChIInChI=1S/C9H8BrF3N2O4S/c10-6-1-7(3-14-2-6)20(18,19)15(4-8(16)17)5-9(11,12)13/h1-3H,4-5H2,(H,16,17)
InChIKeyLNNLLAQLTVGPJH-UHFFFAOYSA-N
MW377.14 g/mol
LogP1.48
Rot. Bonds5

About 2-[(5-bromo-3-pyridinyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(5-bromo-3-pyridinyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258977) has the molecular formula C9H8BrF3N2O4S and a molecular weight of 377.14 g/mol. Its IUPAC name is 2-[(5-bromo-3-pyridinyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(5-bromo-3-pyridinyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258977
Molecular FormulaC9H8BrF3N2O4S
Molecular Weight377.14 g/mol
Exact Mass375.93
IUPAC Name2-[(5-bromo-3-pyridinyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)S(=O)(=O)c1cncc(Br)c1
InChIInChI=1S/C9H8BrF3N2O4S/c10-6-1-7(3-14-2-6)20(18,19)15(4-8(16)17)5-9(11,12)13/h1-3H,4-5H2,(H,16,17)
InChIKeyLNNLLAQLTVGPJH-UHFFFAOYSA-N
XLogP1.48
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.14
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-pyridinyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(5-bromo-3-pyridinyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258977) is 2-[(5-bromo-3-pyridinyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(5-bromo-3-pyridinyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(5-bromo-3-pyridinyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)S(=O)(=O)c1cncc(Br)c1.
What is the InChIKey of 2-[(5-bromo-3-pyridinyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is LNNLLAQLTVGPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3N2O4S/c10-6-1-7(3-14-2-6)20(18,19)15(4-8(16)17)5-9(11,12)13/h1-3H,4-5H2,(H,16,17).
What are the key properties of 2-[(5-bromo-3-pyridinyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(5-bromo-3-pyridinyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 377.14 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-pyridinyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).