4-[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid

C13H15ClF3N3O7S — CID 166179467

IUPAC4-[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNc1ncc(Cl)cc1S(=O)(=O)NC1(C(=O)O)CCOCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H14ClN3O5S.C2HF3O2/c12-7-5-8(9(13)14-6-7)21(18,19)15-11(10(16)17)1-3-20-4-2-11;3-2(4,5)1(6)7/h5-6,15H,1-4H2,(H2,13,14)(H,16,17);(H,6,7)
InChIKeyAXQVJEZCBJVGMY-UHFFFAOYSA-N
MW449.79 g/mol
LogP0.86
Rot. Bonds4

About 4-[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid

4-[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 166179467) has the molecular formula C13H15ClF3N3O7S and a molecular weight of 449.79 g/mol. Its IUPAC name is 4-[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID166179467
Molecular FormulaC13H15ClF3N3O7S
Molecular Weight449.79 g/mol
Exact Mass449.03
IUPAC Name4-[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNc1ncc(Cl)cc1S(=O)(=O)NC1(C(=O)O)CCOCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H14ClN3O5S.C2HF3O2/c12-7-5-8(9(13)14-6-7)21(18,19)15-11(10(16)17)1-3-20-4-2-11;3-2(4,5)1(6)7/h5-6,15H,1-4H2,(H2,13,14)(H,16,17);(H,6,7)
InChIKeyAXQVJEZCBJVGMY-UHFFFAOYSA-N
XLogP0.86
TPSA168.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.79
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 166179467) is 4-[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid is Nc1ncc(Cl)cc1S(=O)(=O)NC1(C(=O)O)CCOCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is AXQVJEZCBJVGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O5S.C2HF3O2/c12-7-5-8(9(13)14-6-7)21(18,19)15-11(10(16)17)1-3-20-4-2-11;3-2(4,5)1(6)7/h5-6,15H,1-4H2,(H2,13,14)(H,16,17);(H,6,7).
What are the key properties of 4-[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid?
4-[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 449.79 g/mol, XLogP of 0.86, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166179467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).