2-[(3S,4R)-4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]oxan-3-yl]oxyacetic acid

C14H18FNO7S — CID 91761890

IUPAC2-[(3S,4R)-4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]oxan-3-yl]oxyacetic acid
SMILESCOc1ccc(S(=O)(=O)N[C@@H]2CCOC[C@H]2OCC(=O)O)cc1F
InChIInChI=1S/C14H18FNO7S/c1-21-12-3-2-9(6-10(12)15)24(19,20)16-11-4-5-22-7-13(11)23-8-14(17)18/h2-3,6,11,13,16H,4-5,7-8H2,1H3,(H,17,18)/t11-,13-/m1/s1
InChIKeyHFRBQOJDCCMBOI-DGCLKSJQSA-N
MW363.36 g/mol
LogP0.37
Rot. Bonds7

About 2-[(3S,4R)-4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]oxan-3-yl]oxyacetic acid

2-[(3S,4R)-4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]oxan-3-yl]oxyacetic acid (PubChem CID 91761890) has the molecular formula C14H18FNO7S and a molecular weight of 363.36 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]oxan-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]oxan-3-yl]oxyacetic acid
PubChem CID91761890
Molecular FormulaC14H18FNO7S
Molecular Weight363.36 g/mol
Exact Mass363.08
IUPAC Name2-[(3S,4R)-4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]oxan-3-yl]oxyacetic acid
SMILESCOc1ccc(S(=O)(=O)N[C@@H]2CCOC[C@H]2OCC(=O)O)cc1F
InChIInChI=1S/C14H18FNO7S/c1-21-12-3-2-9(6-10(12)15)24(19,20)16-11-4-5-22-7-13(11)23-8-14(17)18/h2-3,6,11,13,16H,4-5,7-8H2,1H3,(H,17,18)/t11-,13-/m1/s1
InChIKeyHFRBQOJDCCMBOI-DGCLKSJQSA-N
XLogP0.37
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3S,4R)-4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]oxan-3-yl]oxyacetic acid with MolForge

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Related Compounds

2-[(3S,4R)-4-[(5-methoxy-2,4-dimethylphenyl)sulfonylamino]oxan-3-yl]oxyacetic acid
CID 91788215
2-[(3S,4R)-4-[(4-fluorophenyl)methylsulfonylamino]oxan-3-yl]oxyacetic acid
CID 91774935
2-(3-fluoro-4-methoxyphenyl)sulfonyloxyacetic acid
CID 82049845
2-[4-[[(2S,3R)-2-ethenyloxan-3-yl]sulfamoyl]-2-fluorophenoxy]acetic acid
CID 154805578
3-fluoro-4-methoxy-N-(7-oxaspiro[3.5]nonan-3-yl)benzenesulfonamide
CID 122276580
N-cyclopropyl-3-fluoro-4-methoxy-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide
CID 39697628
N-[(3S,4R)-3-(2-amino-2-oxoethoxy)oxan-4-yl]-2,3-difluoro-6-methoxybenzamide
CID 91780813
2-[(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxyacetic acid
CID 166263448
N-(2-amino-4-ethoxycyclobutyl)-3-fluoro-4-methoxybenzenesulfonamide
CID 66197056
methyl 2-[2-fluoro-4-[(4-hydroxycyclohexyl)sulfamoyl]phenoxy]acetate
CID 100814389
2-methoxy-5-(oxolan-3-ylsulfamoyl)-N-(2,4,5-trifluorophenyl)benzamide
CID 146559528
4-methoxy-3-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 110868838

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]oxan-3-yl]oxyacetic acid?
The IUPAC name of 2-[(3S,4R)-4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]oxan-3-yl]oxyacetic acid (CID 91761890) is 2-[(3S,4R)-4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]oxan-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[(3S,4R)-4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]oxan-3-yl]oxyacetic acid?
The canonical SMILES for 2-[(3S,4R)-4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]oxan-3-yl]oxyacetic acid is COc1ccc(S(=O)(=O)N[C@@H]2CCOC[C@H]2OCC(=O)O)cc1F.
What is the InChIKey of 2-[(3S,4R)-4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]oxan-3-yl]oxyacetic acid?
The InChIKey is HFRBQOJDCCMBOI-DGCLKSJQSA-N. The full InChI is InChI=1S/C14H18FNO7S/c1-21-12-3-2-9(6-10(12)15)24(19,20)16-11-4-5-22-7-13(11)23-8-14(17)18/h2-3,6,11,13,16H,4-5,7-8H2,1H3,(H,17,18)/t11-,13-/m1/s1.
What are the key properties of 2-[(3S,4R)-4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]oxan-3-yl]oxyacetic acid?
2-[(3S,4R)-4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]oxan-3-yl]oxyacetic acid has a molecular weight of 363.36 g/mol, XLogP of 0.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]oxan-3-yl]oxyacetic acid is sourced from PubChem (CID 91761890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).