4-[[(3-fluorophenyl)sulfonylamino]methyl]oxane-4-carboxylic acid

C13H16FNO5S — CID 115438559

IUPAC4-[[(3-fluorophenyl)sulfonylamino]methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(CNS(=O)(=O)c2cccc(F)c2)CCOCC1
InChIInChI=1S/C13H16FNO5S/c14-10-2-1-3-11(8-10)21(18,19)15-9-13(12(16)17)4-6-20-7-5-13/h1-3,8,15H,4-7,9H2,(H,16,17)
InChIKeyBKZNVLPCKAAMJC-UHFFFAOYSA-N
MW317.34 g/mol
LogP0.99
Rot. Bonds5

About 4-[[(3-fluorophenyl)sulfonylamino]methyl]oxane-4-carboxylic acid

4-[[(3-fluorophenyl)sulfonylamino]methyl]oxane-4-carboxylic acid (PubChem CID 115438559) has the molecular formula C13H16FNO5S and a molecular weight of 317.34 g/mol. Its IUPAC name is 4-[[(3-fluorophenyl)sulfonylamino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(3-fluorophenyl)sulfonylamino]methyl]oxane-4-carboxylic acid
PubChem CID115438559
Molecular FormulaC13H16FNO5S
Molecular Weight317.34 g/mol
Exact Mass317.07
IUPAC Name4-[[(3-fluorophenyl)sulfonylamino]methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(CNS(=O)(=O)c2cccc(F)c2)CCOCC1
InChIInChI=1S/C13H16FNO5S/c14-10-2-1-3-11(8-10)21(18,19)15-9-13(12(16)17)4-6-20-7-5-13/h1-3,8,15H,4-7,9H2,(H,16,17)
InChIKeyBKZNVLPCKAAMJC-UHFFFAOYSA-N
XLogP0.99
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(4-fluoro-3-methylphenyl)sulfonylamino]methyl]oxane-4-carboxylic acid
CID 132971348
4-[[(4-bromophenyl)sulfonylamino]methyl]oxane-4-carboxylic acid
CID 115438563
4-[[[2-(3-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 115438203
1-(benzenesulfonamidomethyl)cyclobutane-1-carboxylic acid
CID 113311051
1-[[(5-fluoro-3-pyridinyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312114
1-[[(3-fluoro-4-methylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450133
1-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)methyl]cyclopropane-1-carboxylic acid
CID 115450101
N-[(1-aminocyclohexyl)methyl]-3-fluorobenzenesulfonamide;hydrochloride
CID 119958904
3-fluoro-N-[2-[(3-fluorophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 30170522
1-[[(3,4-dimethylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450138
3-fluoro-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 84551613
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzenesulfonamide
CID 27451425

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-fluorophenyl)sulfonylamino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(3-fluorophenyl)sulfonylamino]methyl]oxane-4-carboxylic acid (CID 115438559) is 4-[[(3-fluorophenyl)sulfonylamino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(3-fluorophenyl)sulfonylamino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(3-fluorophenyl)sulfonylamino]methyl]oxane-4-carboxylic acid is O=C(O)C1(CNS(=O)(=O)c2cccc(F)c2)CCOCC1.
What is the InChIKey of 4-[[(3-fluorophenyl)sulfonylamino]methyl]oxane-4-carboxylic acid?
The InChIKey is BKZNVLPCKAAMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO5S/c14-10-2-1-3-11(8-10)21(18,19)15-9-13(12(16)17)4-6-20-7-5-13/h1-3,8,15H,4-7,9H2,(H,16,17).
What are the key properties of 4-[[(3-fluorophenyl)sulfonylamino]methyl]oxane-4-carboxylic acid?
4-[[(3-fluorophenyl)sulfonylamino]methyl]oxane-4-carboxylic acid has a molecular weight of 317.34 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-fluorophenyl)sulfonylamino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115438559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).