2-[4-(4-fluoro-2-methylphenyl)sulfonylthiomorpholin-3-yl]acetic acid

C13H16FNO4S2 — CID 66443121

IUPAC2-[4-(4-fluoro-2-methylphenyl)sulfonylthiomorpholin-3-yl]acetic acid
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C13H16FNO4S2/c1-9-6-10(14)2-3-12(9)21(18,19)15-4-5-20-8-11(15)7-13(16)17/h2-3,6,11H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyZWEFTHHIANDSBX-UHFFFAOYSA-N
MW333.41 g/mol
LogP1.71
Rot. Bonds4

About 2-[4-(4-fluoro-2-methylphenyl)sulfonylthiomorpholin-3-yl]acetic acid

2-[4-(4-fluoro-2-methylphenyl)sulfonylthiomorpholin-3-yl]acetic acid (PubChem CID 66443121) has the molecular formula C13H16FNO4S2 and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-[4-(4-fluoro-2-methylphenyl)sulfonylthiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-fluoro-2-methylphenyl)sulfonylthiomorpholin-3-yl]acetic acid
PubChem CID66443121
Molecular FormulaC13H16FNO4S2
Molecular Weight333.41 g/mol
Exact Mass333.05
IUPAC Name2-[4-(4-fluoro-2-methylphenyl)sulfonylthiomorpholin-3-yl]acetic acid
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C13H16FNO4S2/c1-9-6-10(14)2-3-12(9)21(18,19)15-4-5-20-8-11(15)7-13(16)17/h2-3,6,11H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyZWEFTHHIANDSBX-UHFFFAOYSA-N
XLogP1.71
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-fluoro-5-methylphenyl)sulfonylthiomorpholin-3-yl]acetic acid
CID 66443907
2-[4-(2,5-dimethylthiophen-3-yl)sulfonylthiomorpholin-3-yl]acetic acid
CID 66445862
2-[4-(2,6-dichlorophenyl)sulfonylthiomorpholin-3-yl]acetic acid
CID 66443515
(3R)-4-(2,4-difluorophenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 71419679
2-[4-(3-methoxyphenyl)sulfonylthiomorpholin-3-yl]acetic acid
CID 81264881
2-[4-[(5-fluoro-2-methylphenyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444323
2-(4-tert-butylsulfonylthiomorpholin-3-yl)acetic acid
CID 66445474
2-(4-sulfamoylthiomorpholin-3-yl)acetic acid
CID 114958951
2-[1-(2,5-difluorophenyl)sulfonylpiperidin-2-yl]acetic acid
CID 61010119
2-[4-[1-(4-fluoro-2-methylphenyl)pyrazole-3-carbonyl]thiomorpholin-3-yl]acetic acid
CID 120520694
N'-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N-methyloxamide
CID 18574628
5-[(dimethylamino)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66051820

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluoro-2-methylphenyl)sulfonylthiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(4-fluoro-2-methylphenyl)sulfonylthiomorpholin-3-yl]acetic acid (CID 66443121) is 2-[4-(4-fluoro-2-methylphenyl)sulfonylthiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-fluoro-2-methylphenyl)sulfonylthiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(4-fluoro-2-methylphenyl)sulfonylthiomorpholin-3-yl]acetic acid is Cc1cc(F)ccc1S(=O)(=O)N1CCSCC1CC(=O)O.
What is the InChIKey of 2-[4-(4-fluoro-2-methylphenyl)sulfonylthiomorpholin-3-yl]acetic acid?
The InChIKey is ZWEFTHHIANDSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S2/c1-9-6-10(14)2-3-12(9)21(18,19)15-4-5-20-8-11(15)7-13(16)17/h2-3,6,11H,4-5,7-8H2,1H3,(H,16,17).
What are the key properties of 2-[4-(4-fluoro-2-methylphenyl)sulfonylthiomorpholin-3-yl]acetic acid?
2-[4-(4-fluoro-2-methylphenyl)sulfonylthiomorpholin-3-yl]acetic acid has a molecular weight of 333.41 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluoro-2-methylphenyl)sulfonylthiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66443121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).