3-[(5-fluoro-3-pyridinyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanoic acid

C14H14FN3O4S — CID 167944542

IUPAC3-[(5-fluoro-3-pyridinyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanoic acid
SMILESO=C(O)CCN(Cc1cccnc1)S(=O)(=O)c1cncc(F)c1
InChIInChI=1S/C14H14FN3O4S/c15-12-6-13(9-17-8-12)23(21,22)18(5-3-14(19)20)10-11-2-1-4-16-7-11/h1-2,4,6-9H,3,5,10H2,(H,19,20)
InChIKeyRDCWOCRKXRYQLQ-UHFFFAOYSA-N
MW339.35 g/mol
LogP1.28
Rot. Bonds7

About 3-[(5-fluoro-3-pyridinyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanoic acid

3-[(5-fluoro-3-pyridinyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanoic acid (PubChem CID 167944542) has the molecular formula C14H14FN3O4S and a molecular weight of 339.35 g/mol. Its IUPAC name is 3-[(5-fluoro-3-pyridinyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(5-fluoro-3-pyridinyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanoic acid
PubChem CID167944542
Molecular FormulaC14H14FN3O4S
Molecular Weight339.35 g/mol
Exact Mass339.07
IUPAC Name3-[(5-fluoro-3-pyridinyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanoic acid
SMILESO=C(O)CCN(Cc1cccnc1)S(=O)(=O)c1cncc(F)c1
InChIInChI=1S/C14H14FN3O4S/c15-12-6-13(9-17-8-12)23(21,22)18(5-3-14(19)20)10-11-2-1-4-16-7-11/h1-2,4,6-9H,3,5,10H2,(H,19,20)
InChIKeyRDCWOCRKXRYQLQ-UHFFFAOYSA-N
XLogP1.28
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-methylphenyl)methyl-[(5-methyl-3-pyridinyl)sulfonyl]amino]propanoic acid
CID 167973521
3-[(4-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanoic acid
CID 82327660
3-[(4-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoic acid
CID 82324870
2-[(3,4-dimethylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid
CID 146128171
N-benzyl-N-(2-chloroethyl)pyridine-3-sulfonamide
CID 63396584
N-benzyl-N-(2-bromoethyl)pyridine-3-sulfonamide
CID 80673646
4-fluoro-N-[(3-fluoro-5-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 19844946
4-[(3-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]-4-oxobutanoic acid
CID 651073
3-[methylsulfonyl(pyridin-3-ylmethyl)amino]-N-phenylpropanamide
CID 113139932
3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid
CID 45472536
sodium;hydride;5-[methyl(pyridin-3-ylmethyl)amino]pentanoic acid
CID 173402275
3-[benzyl-(4-bromophenyl)sulfonylamino]propanoic acid
CID 45472537

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-3-pyridinyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanoic acid?
The IUPAC name of 3-[(5-fluoro-3-pyridinyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanoic acid (CID 167944542) is 3-[(5-fluoro-3-pyridinyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 3-[(5-fluoro-3-pyridinyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanoic acid?
The canonical SMILES for 3-[(5-fluoro-3-pyridinyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanoic acid is O=C(O)CCN(Cc1cccnc1)S(=O)(=O)c1cncc(F)c1.
What is the InChIKey of 3-[(5-fluoro-3-pyridinyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanoic acid?
The InChIKey is RDCWOCRKXRYQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O4S/c15-12-6-13(9-17-8-12)23(21,22)18(5-3-14(19)20)10-11-2-1-4-16-7-11/h1-2,4,6-9H,3,5,10H2,(H,19,20).
What are the key properties of 3-[(5-fluoro-3-pyridinyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanoic acid?
3-[(5-fluoro-3-pyridinyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanoic acid has a molecular weight of 339.35 g/mol, XLogP of 1.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-3-pyridinyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 167944542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).