4-[[2-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]-1,3-oxazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid

C25H25FN2O8S — CID 168726344

IUPAC4-[[2-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]-1,3-oxazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1coc(-c2ccc(C3CCC4(CC3)OCCO4)cc2)n1
InChIInChI=1S/C25H25FN2O8S/c1-33-21-12-18(24(29)30)19(26)13-20(21)28-37(31,32)22-14-34-23(27-22)17-4-2-15(3-5-17)16-6-8-25(9-7-16)35-10-11-36-25/h2-5,12-14,16,28H,6-11H2,1H3,(H,29,30)
InChIKeyGFJICOALHCSHEJ-UHFFFAOYSA-N
MW532.55 g/mol
LogP4.39
Rot. Bonds7

About 4-[[2-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]-1,3-oxazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid

4-[[2-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]-1,3-oxazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid (PubChem CID 168726344) has the molecular formula C25H25FN2O8S and a molecular weight of 532.55 g/mol. Its IUPAC name is 4-[[2-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]-1,3-oxazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[2-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]-1,3-oxazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
PubChem CID168726344
Molecular FormulaC25H25FN2O8S
Molecular Weight532.55 g/mol
Exact Mass532.13
IUPAC Name4-[[2-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]-1,3-oxazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1coc(-c2ccc(C3CCC4(CC3)OCCO4)cc2)n1
InChIInChI=1S/C25H25FN2O8S/c1-33-21-12-18(24(29)30)19(26)13-20(21)28-37(31,32)22-14-34-23(27-22)17-4-2-15(3-5-17)16-6-8-25(9-7-16)35-10-11-36-25/h2-5,12-14,16,28H,6-11H2,1H3,(H,29,30)
InChIKeyGFJICOALHCSHEJ-UHFFFAOYSA-N
XLogP4.39
TPSA137.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.55
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[2-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]-1,3-oxazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid with MolForge

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Related Compounds

4-[[2-[4-(4-ethylcyclohexyl)phenyl]-1,3-oxazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
CID 167475507
2-fluoro-5-methoxy-4-[[2-(4-spiro[3.5]nonan-7-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 168726330
4-[[2-[4-(4,4-dimethylcyclohexyl)-2-(fluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
CID 168726427
4-[[2-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
CID 168726464
2-fluoro-5-methoxy-4-[[1-[4-(4-propan-2-ylcyclohexyl)phenyl]pyrazol-3-yl]sulfonylamino]benzoic acid
CID 168726243
4-[[1-(4-cyclohexylphenyl)pyrazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
CID 168726532
methyl 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluorobenzoate
CID 155600633
2-fluoro-5-methoxy-4-[[2-(4-thiophen-2-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167476080
4-[[2-[4-(4,4-dimethylcyclohexen-1-yl)-2-fluorophenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
CID 168726443
2-fluoro-5-methoxy-4-[[2-[2-(4-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 168726537
2-fluoro-4-[[2-[4-[4-(3-iodo-3-bicyclo[3.2.1]octanyl)phenyl]-2-methoxyphenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid
CID 167476772
2-fluoro-4-[[2-(4-isoquinolin-6-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid
CID 167476300

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]-1,3-oxazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid?
The IUPAC name of 4-[[2-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]-1,3-oxazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid (CID 168726344) is 4-[[2-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]-1,3-oxazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid.
What is the SMILES notation for 4-[[2-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]-1,3-oxazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid?
The canonical SMILES for 4-[[2-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]-1,3-oxazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid is COc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1coc(-c2ccc(C3CCC4(CC3)OCCO4)cc2)n1.
What is the InChIKey of 4-[[2-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]-1,3-oxazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid?
The InChIKey is GFJICOALHCSHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O8S/c1-33-21-12-18(24(29)30)19(26)13-20(21)28-37(31,32)22-14-34-23(27-22)17-4-2-15(3-5-17)16-6-8-25(9-7-16)35-10-11-36-25/h2-5,12-14,16,28H,6-11H2,1H3,(H,29,30).
What are the key properties of 4-[[2-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]-1,3-oxazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid?
4-[[2-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]-1,3-oxazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid has a molecular weight of 532.55 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]-1,3-oxazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid is sourced from PubChem (CID 168726344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).