4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2-fluorobenzoic acid

C12H11FN2O5S — CID 103847489

IUPAC4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2-fluorobenzoic acid
SMILESCc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C12H11FN2O5S/c1-6-11(7(2)20-14-6)21(18,19)15-8-3-4-9(12(16)17)10(13)5-8/h3-5,15H,1-2H3,(H,16,17)
InChIKeyARPVECRADGJLED-UHFFFAOYSA-N
MW314.29 g/mol
LogP1.93
Rot. Bonds4

About 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2-fluorobenzoic acid

4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2-fluorobenzoic acid (PubChem CID 103847489) has the molecular formula C12H11FN2O5S and a molecular weight of 314.29 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2-fluorobenzoic acid
PubChem CID103847489
Molecular FormulaC12H11FN2O5S
Molecular Weight314.29 g/mol
Exact Mass314.04
IUPAC Name4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2-fluorobenzoic acid
SMILESCc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C12H11FN2O5S/c1-6-11(7(2)20-14-6)21(18,19)15-8-3-4-9(12(16)17)10(13)5-8/h3-5,15H,1-2H3,(H,16,17)
InChIKeyARPVECRADGJLED-UHFFFAOYSA-N
XLogP1.93
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dimethyl-N-(3-methylphenyl)-1,2-oxazole-4-sulfonamide
CID 6621829
4-[[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]-2-fluorobenzoic acid
CID 136529828
N-[4-(2-fluoroanilino)phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 112986818
N-(1,3-dihydro-2-benzofuran-5-yl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 127714711
3,5-dimethyl-N-[4-(4-methylanilino)phenyl]-1,2-oxazole-4-sulfonamide
CID 112986072
N-[5-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2-methoxyphenyl]acetamide
CID 31815213
N-[6-(2,6-difluoroanilino)-3-pyridinyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 113023189
2-fluoro-4-(sulfamoylamino)benzoic acid
CID 107793195
N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 110669909
3,5-dimethyl-N-[4-(propan-2-ylamino)phenyl]-1,2-oxazole-4-sulfonamide
CID 112979926
ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoate
CID 7400931
3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-ethylbenzamide
CID 9330058

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2-fluorobenzoic acid?
The IUPAC name of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2-fluorobenzoic acid (CID 103847489) is 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2-fluorobenzoic acid is Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2-fluorobenzoic acid?
The InChIKey is ARPVECRADGJLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O5S/c1-6-11(7(2)20-14-6)21(18,19)15-8-3-4-9(12(16)17)10(13)5-8/h3-5,15H,1-2H3,(H,16,17).
What are the key properties of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2-fluorobenzoic acid?
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2-fluorobenzoic acid has a molecular weight of 314.29 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2-fluorobenzoic acid is sourced from PubChem (CID 103847489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).