4-[(3-fluoro-2-methylphenyl)sulfonylamino]oxane-4-carboxylic acid

C13H16FNO5S — CID 167793627

IUPAC4-[(3-fluoro-2-methylphenyl)sulfonylamino]oxane-4-carboxylic acid
SMILESCc1c(F)cccc1S(=O)(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H16FNO5S/c1-9-10(14)3-2-4-11(9)21(18,19)15-13(12(16)17)5-7-20-8-6-13/h2-4,15H,5-8H2,1H3,(H,16,17)
InChIKeyDKCDWQXIZBAMOU-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.05
Rot. Bonds4

About 4-[(3-fluoro-2-methylphenyl)sulfonylamino]oxane-4-carboxylic acid

4-[(3-fluoro-2-methylphenyl)sulfonylamino]oxane-4-carboxylic acid (PubChem CID 167793627) has the molecular formula C13H16FNO5S and a molecular weight of 317.34 g/mol. Its IUPAC name is 4-[(3-fluoro-2-methylphenyl)sulfonylamino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(3-fluoro-2-methylphenyl)sulfonylamino]oxane-4-carboxylic acid
PubChem CID167793627
Molecular FormulaC13H16FNO5S
Molecular Weight317.34 g/mol
Exact Mass317.07
IUPAC Name4-[(3-fluoro-2-methylphenyl)sulfonylamino]oxane-4-carboxylic acid
SMILESCc1c(F)cccc1S(=O)(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H16FNO5S/c1-9-10(14)3-2-4-11(9)21(18,19)15-13(12(16)17)5-7-20-8-6-13/h2-4,15H,5-8H2,1H3,(H,16,17)
InChIKeyDKCDWQXIZBAMOU-UHFFFAOYSA-N
XLogP1.05
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-chloro-2-fluorophenyl)sulfonylamino]oxane-4-carboxylic acid
CID 115291997
4-[(2-bromo-4-fluorophenyl)sulfonylamino]oxane-4-carboxylic acid
CID 115291981
4-[(3,4-dimethylphenyl)sulfonylamino]oxane-4-carboxylic acid
CID 115291935
1-[(2-methyl-3-nitrophenyl)sulfonylamino]cyclobutane-1-carboxylic acid
CID 81164856
3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-2-methylbenzenesulfonamide
CID 106299153
4-[[4-[1-(4-fluorophenyl)ethoxy]phenyl]sulfonylamino]oxane-4-carboxylic acid
CID 18703979
4-[[(E)-2-phenylethenyl]sulfonylamino]oxane-4-carboxylic acid
CID 115291912
4-(4-methylsulfonylanilino)oxane-4-carboxylic acid
CID 78969434
1-[(3-fluoro-2-pyridinyl)sulfonylamino]cyclopropane-1-carboxylic acid
CID 103298837
4-[(4-cyanophenyl)sulfonylamino]oxane-4-carboxylic acid
CID 115291922
4-[[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]amino]oxane-4-carboxylic acid
CID 122109142
3-[(2-methoxy-5-methylphenyl)sulfonylamino]oxolane-3-carboxylic acid
CID 64888666

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-2-methylphenyl)sulfonylamino]oxane-4-carboxylic acid?
The IUPAC name of 4-[(3-fluoro-2-methylphenyl)sulfonylamino]oxane-4-carboxylic acid (CID 167793627) is 4-[(3-fluoro-2-methylphenyl)sulfonylamino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(3-fluoro-2-methylphenyl)sulfonylamino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(3-fluoro-2-methylphenyl)sulfonylamino]oxane-4-carboxylic acid is Cc1c(F)cccc1S(=O)(=O)NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[(3-fluoro-2-methylphenyl)sulfonylamino]oxane-4-carboxylic acid?
The InChIKey is DKCDWQXIZBAMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO5S/c1-9-10(14)3-2-4-11(9)21(18,19)15-13(12(16)17)5-7-20-8-6-13/h2-4,15H,5-8H2,1H3,(H,16,17).
What are the key properties of 4-[(3-fluoro-2-methylphenyl)sulfonylamino]oxane-4-carboxylic acid?
4-[(3-fluoro-2-methylphenyl)sulfonylamino]oxane-4-carboxylic acid has a molecular weight of 317.34 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-2-methylphenyl)sulfonylamino]oxane-4-carboxylic acid is sourced from PubChem (CID 167793627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).