2-[(2-fluorophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanoic acid

C15H15FN2O4S — CID 167877301

IUPAC2-[(2-fluorophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanoic acid
SMILESCC(C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccccc1F
InChIInChI=1S/C15H15FN2O4S/c1-11(15(19)20)18(10-12-5-4-8-17-9-12)23(21,22)14-7-3-2-6-13(14)16/h2-9,11H,10H2,1H3,(H,19,20)
InChIKeyKLMOCKZNTGZKPL-UHFFFAOYSA-N
MW338.36 g/mol
LogP1.88
Rot. Bonds6

About 2-[(2-fluorophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanoic acid

2-[(2-fluorophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanoic acid (PubChem CID 167877301) has the molecular formula C15H15FN2O4S and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(2-fluorophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanoic acid
PubChem CID167877301
Molecular FormulaC15H15FN2O4S
Molecular Weight338.36 g/mol
Exact Mass338.07
IUPAC Name2-[(2-fluorophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanoic acid
SMILESCC(C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccccc1F
InChIInChI=1S/C15H15FN2O4S/c1-11(15(19)20)18(10-12-5-4-8-17-9-12)23(21,22)14-7-3-2-6-13(14)16/h2-9,11H,10H2,1H3,(H,19,20)
InChIKeyKLMOCKZNTGZKPL-UHFFFAOYSA-N
XLogP1.88
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[pyridin-3-ylmethyl(thiophen-2-ylsulfonyl)amino]propanoic acid
CID 154740383
(2S)-N-ethyl-N-hydroxy-2-[(2-nitrophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanamide
CID 101412464
2-chloro-N-propan-2-yl-N-(pyridin-3-ylmethyl)pyridine-3-sulfonamide
CID 61047395
2-fluoro-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 121084948
(2R)-2-[(2-fluoro-4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-N-hydroxy-3-methylbutanamide
CID 10319425
2-[benzyl-[(5-methyl-3-pyridinyl)sulfonyl]amino]propanoic acid
CID 167989374
2-[methyl(pyridin-3-ylmethyl)sulfamoyl]benzoic acid
CID 43471408
3-[(2-fluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid
CID 60829140
(2R)-2-[[4-(dimethylamino)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoic acid
CID 23657693
3-[acetyl(pyridin-3-ylmethyl)amino]-2-methylpropanoic acid
CID 82323200
(2R)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanamide
CID 89137426
2-[cyclopropylsulfamoyl(pyridin-3-ylmethyl)amino]-3-methylbutanoic acid
CID 154840056

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanoic acid?
The IUPAC name of 2-[(2-fluorophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanoic acid (CID 167877301) is 2-[(2-fluorophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 2-[(2-fluorophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanoic acid?
The canonical SMILES for 2-[(2-fluorophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanoic acid is CC(C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccccc1F.
What is the InChIKey of 2-[(2-fluorophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanoic acid?
The InChIKey is KLMOCKZNTGZKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O4S/c1-11(15(19)20)18(10-12-5-4-8-17-9-12)23(21,22)14-7-3-2-6-13(14)16/h2-9,11H,10H2,1H3,(H,19,20).
What are the key properties of 2-[(2-fluorophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanoic acid?
2-[(2-fluorophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanoic acid has a molecular weight of 338.36 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 167877301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).