2-[(5-bromo-3-pyridinyl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid

C9H8BrF3N2O4S — CID 79793104

IUPAC2-[(5-bromo-3-pyridinyl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NS(=O)(=O)c1cncc(Br)c1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H8BrF3N2O4S/c1-8(7(16)17,9(11,12)13)15-20(18,19)6-2-5(10)3-14-4-6/h2-4,15H,1H3,(H,16,17)
InChIKeyWWIHHERYMHQUSO-UHFFFAOYSA-N
MW377.14 g/mol
LogP1.53
Rot. Bonds4

About 2-[(5-bromo-3-pyridinyl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(5-bromo-3-pyridinyl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79793104) has the molecular formula C9H8BrF3N2O4S and a molecular weight of 377.14 g/mol. Its IUPAC name is 2-[(5-bromo-3-pyridinyl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-3-pyridinyl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79793104
Molecular FormulaC9H8BrF3N2O4S
Molecular Weight377.14 g/mol
Exact Mass375.93
IUPAC Name2-[(5-bromo-3-pyridinyl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NS(=O)(=O)c1cncc(Br)c1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H8BrF3N2O4S/c1-8(7(16)17,9(11,12)13)15-20(18,19)6-2-5(10)3-14-4-6/h2-4,15H,1H3,(H,16,17)
InChIKeyWWIHHERYMHQUSO-UHFFFAOYSA-N
XLogP1.53
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.14
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-pyridinyl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(5-bromo-3-pyridinyl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79793104) is 2-[(5-bromo-3-pyridinyl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(5-bromo-3-pyridinyl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(5-bromo-3-pyridinyl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(NS(=O)(=O)c1cncc(Br)c1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(5-bromo-3-pyridinyl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is WWIHHERYMHQUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3N2O4S/c1-8(7(16)17,9(11,12)13)15-20(18,19)6-2-5(10)3-14-4-6/h2-4,15H,1H3,(H,16,17).
What are the key properties of 2-[(5-bromo-3-pyridinyl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(5-bromo-3-pyridinyl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 377.14 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-pyridinyl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79793104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).