3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)pyridine-4-carboxylic acid

C11H13FN2O4S2 — CID 105382451

IUPAC3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)pyridine-4-carboxylic acid
SMILESCS(=O)(=O)C1CSCCN1c1nccc(C(=O)O)c1F
InChIInChI=1S/C11H13FN2O4S2/c1-20(17,18)8-6-19-5-4-14(8)10-9(12)7(11(15)16)2-3-13-10/h2-3,8H,4-6H2,1H3,(H,15,16)
InChIKeyKFYTWGWLJPORIG-UHFFFAOYSA-N
MW320.37 g/mol
LogP0.84
Rot. Bonds3

About 3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)pyridine-4-carboxylic acid

3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)pyridine-4-carboxylic acid (PubChem CID 105382451) has the molecular formula C11H13FN2O4S2 and a molecular weight of 320.37 g/mol. Its IUPAC name is 3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)pyridine-4-carboxylic acid
PubChem CID105382451
Molecular FormulaC11H13FN2O4S2
Molecular Weight320.37 g/mol
Exact Mass320.03
IUPAC Name3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)pyridine-4-carboxylic acid
SMILESCS(=O)(=O)C1CSCCN1c1nccc(C(=O)O)c1F
InChIInChI=1S/C11H13FN2O4S2/c1-20(17,18)8-6-19-5-4-14(8)10-9(12)7(11(15)16)2-3-13-10/h2-3,8H,4-6H2,1H3,(H,15,16)
InChIKeyKFYTWGWLJPORIG-UHFFFAOYSA-N
XLogP0.84
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid
CID 66384223
4-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid
CID 66382315
5-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)pyridine-4-carboxylic acid
CID 114919770
4-(2-chloro-4-pyridinyl)-3-methylsulfonylthiomorpholine
CID 102824290
2-(2,4-dimethylpyrrolidin-1-yl)-3-fluoropyridine-4-carboxylic acid
CID 105382715
3-fluoro-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]pyridine-4-carboxylic acid
CID 102781599
2-(3-methylsulfonylthiomorpholin-4-yl)pyrimidine-4-carbonitrile
CID 107544773
4-(3-methylsulfonylthiomorpholin-4-yl)pyrimidin-5-amine
CID 79915838
2-(3-methylsulfonylthiomorpholin-4-yl)pyrimidine-4-carboximidamide
CID 107550579
5-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)pyridine-3-carboxylic acid
CID 66377186
2-(2,4-dimethyl-1,4-diazepan-1-yl)-3-fluoropyridine-4-carboxylic acid
CID 114086983
3-fluoro-2-(4-methylpiperazin-1-yl)pyridine-4-carboxylic acid
CID 105381703

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)pyridine-4-carboxylic acid?
The IUPAC name of 3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)pyridine-4-carboxylic acid (CID 105382451) is 3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)pyridine-4-carboxylic acid.
What is the SMILES notation for 3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)pyridine-4-carboxylic acid?
The canonical SMILES for 3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)pyridine-4-carboxylic acid is CS(=O)(=O)C1CSCCN1c1nccc(C(=O)O)c1F.
What is the InChIKey of 3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)pyridine-4-carboxylic acid?
The InChIKey is KFYTWGWLJPORIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4S2/c1-20(17,18)8-6-19-5-4-14(8)10-9(12)7(11(15)16)2-3-13-10/h2-3,8H,4-6H2,1H3,(H,15,16).
What are the key properties of 3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)pyridine-4-carboxylic acid?
3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)pyridine-4-carboxylic acid has a molecular weight of 320.37 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)pyridine-4-carboxylic acid is sourced from PubChem (CID 105382451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).