4-[[4-[1-(4-fluorophenyl)ethoxy]phenyl]sulfonylamino]oxane-4-carboxylic acid

C20H22FNO6S — CID 18703979

IUPAC4-[[4-[1-(4-fluorophenyl)ethoxy]phenyl]sulfonylamino]oxane-4-carboxylic acid
SMILESCC(Oc1ccc(S(=O)(=O)NC2(C(=O)O)CCOCC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H22FNO6S/c1-14(15-2-4-16(21)5-3-15)28-17-6-8-18(9-7-17)29(25,26)22-20(19(23)24)10-12-27-13-11-20/h2-9,14,22H,10-13H2,1H3,(H,23,24)
InChIKeyJCLCNNAWSZGLGB-UHFFFAOYSA-N
MW423.46 g/mol
LogP2.88
Rot. Bonds7

About 4-[[4-[1-(4-fluorophenyl)ethoxy]phenyl]sulfonylamino]oxane-4-carboxylic acid

4-[[4-[1-(4-fluorophenyl)ethoxy]phenyl]sulfonylamino]oxane-4-carboxylic acid (PubChem CID 18703979) has the molecular formula C20H22FNO6S and a molecular weight of 423.46 g/mol. Its IUPAC name is 4-[[4-[1-(4-fluorophenyl)ethoxy]phenyl]sulfonylamino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[1-(4-fluorophenyl)ethoxy]phenyl]sulfonylamino]oxane-4-carboxylic acid
PubChem CID18703979
Molecular FormulaC20H22FNO6S
Molecular Weight423.46 g/mol
Exact Mass423.12
IUPAC Name4-[[4-[1-(4-fluorophenyl)ethoxy]phenyl]sulfonylamino]oxane-4-carboxylic acid
SMILESCC(Oc1ccc(S(=O)(=O)NC2(C(=O)O)CCOCC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H22FNO6S/c1-14(15-2-4-16(21)5-3-15)28-17-6-8-18(9-7-17)29(25,26)22-20(19(23)24)10-12-27-13-11-20/h2-9,14,22H,10-13H2,1H3,(H,23,24)
InChIKeyJCLCNNAWSZGLGB-UHFFFAOYSA-N
XLogP2.88
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-methoxyphenyl)sulfonylamino]oxolane-3-carboxylic acid
CID 64888281
4-[(3,4-dimethylphenyl)sulfonylamino]oxane-4-carboxylic acid
CID 115291935
4-[(4-cyanophenyl)sulfonylamino]oxane-4-carboxylic acid
CID 115291922
cis-(3R,4S)-1-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-3,4-dihydroxycyclopentane-1-carboxylic acid
CID 70218691
4-[(3-fluoro-2-methylphenyl)sulfonylamino]oxane-4-carboxylic acid
CID 167793627
2-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-1,3-dihydroindene-2-carboxylic acid
CID 18365439
4-[(2-bromo-4-fluorophenyl)sulfonylamino]oxane-4-carboxylic acid
CID 115291981
1-[(4-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 974157
N-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yloxybenzenesulfonamide
CID 110446596
1-carbamoyl-3-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-8-oxabicyclo[3.2.1]octane-3-carboxylic acid
CID 57490385
4-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxyoxane-4-carboxamide;3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(hydroxycarbamoyl)cyclobutyl]amino]propanoic acid
CID 121414951
1-[(4-phenoxyphenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 18679369

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-(4-fluorophenyl)ethoxy]phenyl]sulfonylamino]oxane-4-carboxylic acid?
The IUPAC name of 4-[[4-[1-(4-fluorophenyl)ethoxy]phenyl]sulfonylamino]oxane-4-carboxylic acid (CID 18703979) is 4-[[4-[1-(4-fluorophenyl)ethoxy]phenyl]sulfonylamino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[4-[1-(4-fluorophenyl)ethoxy]phenyl]sulfonylamino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[4-[1-(4-fluorophenyl)ethoxy]phenyl]sulfonylamino]oxane-4-carboxylic acid is CC(Oc1ccc(S(=O)(=O)NC2(C(=O)O)CCOCC2)cc1)c1ccc(F)cc1.
What is the InChIKey of 4-[[4-[1-(4-fluorophenyl)ethoxy]phenyl]sulfonylamino]oxane-4-carboxylic acid?
The InChIKey is JCLCNNAWSZGLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO6S/c1-14(15-2-4-16(21)5-3-15)28-17-6-8-18(9-7-17)29(25,26)22-20(19(23)24)10-12-27-13-11-20/h2-9,14,22H,10-13H2,1H3,(H,23,24).
What are the key properties of 4-[[4-[1-(4-fluorophenyl)ethoxy]phenyl]sulfonylamino]oxane-4-carboxylic acid?
4-[[4-[1-(4-fluorophenyl)ethoxy]phenyl]sulfonylamino]oxane-4-carboxylic acid has a molecular weight of 423.46 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-(4-fluorophenyl)ethoxy]phenyl]sulfonylamino]oxane-4-carboxylic acid is sourced from PubChem (CID 18703979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).