2-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]propanoic acid

C9H11FN2O4S — CID 55096634

IUPAC2-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)S(=O)(=O)c1cncc(F)c1
InChIInChI=1S/C9H11FN2O4S/c1-6(9(13)14)12(2)17(15,16)8-3-7(10)4-11-5-8/h3-6H,1-2H3,(H,13,14)
InChIKeyAMMXAHCGFUPVCU-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.31
Rot. Bonds4

About 2-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]propanoic acid

2-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]propanoic acid (PubChem CID 55096634) has the molecular formula C9H11FN2O4S and a molecular weight of 262.26 g/mol. Its IUPAC name is 2-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]propanoic acid
PubChem CID55096634
Molecular FormulaC9H11FN2O4S
Molecular Weight262.26 g/mol
Exact Mass262.04
IUPAC Name2-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)S(=O)(=O)c1cncc(F)c1
InChIInChI=1S/C9H11FN2O4S/c1-6(9(13)14)12(2)17(15,16)8-3-7(10)4-11-5-8/h3-6H,1-2H3,(H,13,14)
InChIKeyAMMXAHCGFUPVCU-UHFFFAOYSA-N
XLogP0.31
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]propanoic acid?
The IUPAC name of 2-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]propanoic acid (CID 55096634) is 2-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]propanoic acid?
The canonical SMILES for 2-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]propanoic acid is CC(C(=O)O)N(C)S(=O)(=O)c1cncc(F)c1.
What is the InChIKey of 2-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]propanoic acid?
The InChIKey is AMMXAHCGFUPVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O4S/c1-6(9(13)14)12(2)17(15,16)8-3-7(10)4-11-5-8/h3-6H,1-2H3,(H,13,14).
What are the key properties of 2-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]propanoic acid?
2-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]propanoic acid has a molecular weight of 262.26 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]propanoic acid is sourced from PubChem (CID 55096634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).