2-[(3S,4R)-4-[(4-fluorophenyl)methylsulfonylamino]oxan-3-yl]oxyacetic acid

C14H18FNO6S — CID 91774935

IUPAC2-[(3S,4R)-4-[(4-fluorophenyl)methylsulfonylamino]oxan-3-yl]oxyacetic acid
SMILESO=C(O)CO[C@@H]1COCC[C@H]1NS(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C14H18FNO6S/c15-11-3-1-10(2-4-11)9-23(19,20)16-12-5-6-21-7-13(12)22-8-14(17)18/h1-4,12-13,16H,5-9H2,(H,17,18)/t12-,13-/m1/s1
InChIKeyKSCFTKQIUTWHPD-CHWSQXEVSA-N
MW347.36 g/mol
LogP0.50
Rot. Bonds7

About 2-[(3S,4R)-4-[(4-fluorophenyl)methylsulfonylamino]oxan-3-yl]oxyacetic acid

2-[(3S,4R)-4-[(4-fluorophenyl)methylsulfonylamino]oxan-3-yl]oxyacetic acid (PubChem CID 91774935) has the molecular formula C14H18FNO6S and a molecular weight of 347.36 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(4-fluorophenyl)methylsulfonylamino]oxan-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-[(4-fluorophenyl)methylsulfonylamino]oxan-3-yl]oxyacetic acid
PubChem CID91774935
Molecular FormulaC14H18FNO6S
Molecular Weight347.36 g/mol
Exact Mass347.08
IUPAC Name2-[(3S,4R)-4-[(4-fluorophenyl)methylsulfonylamino]oxan-3-yl]oxyacetic acid
SMILESO=C(O)CO[C@@H]1COCC[C@H]1NS(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C14H18FNO6S/c15-11-3-1-10(2-4-11)9-23(19,20)16-12-5-6-21-7-13(12)22-8-14(17)18/h1-4,12-13,16H,5-9H2,(H,17,18)/t12-,13-/m1/s1
InChIKeyKSCFTKQIUTWHPD-CHWSQXEVSA-N
XLogP0.50
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S,4R)-4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]oxan-3-yl]oxyacetic acid
CID 91761890
(3S,4R)-4-[(4-fluorophenyl)methylsulfonylamino]oxolane-3-carboxylic acid
CID 167938884
2-[(3S,4R)-4-[(6-fluoro-2-oxo-1H-quinoline-4-carbonyl)amino]oxan-3-yl]oxyacetic acid
CID 91793884
4-(oxolan-3-ylsulfamoylmethyl)benzoic acid
CID 80716794
2-[(3S,4R)-4-[(5-methoxy-2,4-dimethylphenyl)sulfonylamino]oxan-3-yl]oxyacetic acid
CID 91788215
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-(4-fluorophenyl)methanesulfonamide
CID 98112507
N-(2-aminocyclopropyl)-1-(4-fluorophenyl)methanesulfonamide
CID 43597025
3-[(4-fluorophenyl)methylsulfonylamino]cyclopentane-1-carboxylic acid
CID 66031746
2-[(3S,4R)-4-(1H-1,2,4-triazole-5-carbonylamino)oxan-3-yl]oxyacetic acid
CID 91795458
2-[(3R,4S)-3-[(3-fluorophenyl)methylcarbamoylamino]oxan-4-yl]oxyacetic acid
CID 91772905
2-[(3S,4R)-4-(methanesulfonamido)oxan-3-yl]oxy-N,N-dimethylacetamide
CID 91795253
(3R,4R)-3-[(4-fluorophenyl)methyl]-N-methyloxan-4-amine
CID 97167881

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[(4-fluorophenyl)methylsulfonylamino]oxan-3-yl]oxyacetic acid?
The IUPAC name of 2-[(3S,4R)-4-[(4-fluorophenyl)methylsulfonylamino]oxan-3-yl]oxyacetic acid (CID 91774935) is 2-[(3S,4R)-4-[(4-fluorophenyl)methylsulfonylamino]oxan-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[(3S,4R)-4-[(4-fluorophenyl)methylsulfonylamino]oxan-3-yl]oxyacetic acid?
The canonical SMILES for 2-[(3S,4R)-4-[(4-fluorophenyl)methylsulfonylamino]oxan-3-yl]oxyacetic acid is O=C(O)CO[C@@H]1COCC[C@H]1NS(=O)(=O)Cc1ccc(F)cc1.
What is the InChIKey of 2-[(3S,4R)-4-[(4-fluorophenyl)methylsulfonylamino]oxan-3-yl]oxyacetic acid?
The InChIKey is KSCFTKQIUTWHPD-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H18FNO6S/c15-11-3-1-10(2-4-11)9-23(19,20)16-12-5-6-21-7-13(12)22-8-14(17)18/h1-4,12-13,16H,5-9H2,(H,17,18)/t12-,13-/m1/s1.
What are the key properties of 2-[(3S,4R)-4-[(4-fluorophenyl)methylsulfonylamino]oxan-3-yl]oxyacetic acid?
2-[(3S,4R)-4-[(4-fluorophenyl)methylsulfonylamino]oxan-3-yl]oxyacetic acid has a molecular weight of 347.36 g/mol, XLogP of 0.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-[(4-fluorophenyl)methylsulfonylamino]oxan-3-yl]oxyacetic acid is sourced from PubChem (CID 91774935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).