4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]benzoic acid

C12H11FN2O5S — CID 60828347

IUPAC4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]benzoic acid
SMILESCc1cc(CS(=O)(=O)Nc2cc(C(=O)O)ccc2F)no1
InChIInChI=1S/C12H11FN2O5S/c1-7-4-9(14-20-7)6-21(18,19)15-11-5-8(12(16)17)2-3-10(11)13/h2-5,15H,6H2,1H3,(H,16,17)
InChIKeyYPHUNEKMIBWNOG-UHFFFAOYSA-N
MW314.29 g/mol
LogP1.76
Rot. Bonds5

About 4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]benzoic acid

4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]benzoic acid (PubChem CID 60828347) has the molecular formula C12H11FN2O5S and a molecular weight of 314.29 g/mol. Its IUPAC name is 4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]benzoic acid
PubChem CID60828347
Molecular FormulaC12H11FN2O5S
Molecular Weight314.29 g/mol
Exact Mass314.04
IUPAC Name4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]benzoic acid
SMILESCc1cc(CS(=O)(=O)Nc2cc(C(=O)O)ccc2F)no1
InChIInChI=1S/C12H11FN2O5S/c1-7-4-9(14-20-7)6-21(18,19)15-11-5-8(12(16)17)2-3-10(11)13/h2-5,15H,6H2,1H3,(H,16,17)
InChIKeyYPHUNEKMIBWNOG-UHFFFAOYSA-N
XLogP1.76
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-{[(3,5-dimethyl-4-isoxazolyl)sulfonyl]amino}benzoate
CID 2812754
N-[3-(hydroxymethyl)phenyl]-3,5-dimethyl-4-isoxazolesulfonamide
CID 2813979
4-[5-(3-fluorophenyl)-1,2-oxazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 66557925
4-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 66559119
4-Borono-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid
CID 46890070
3-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-5-[(Phenylsulfonyl)amino]benzoic Acid
CID 117072250
4-{[(3,5-Dimethylisoxazol-4-yl)sulfonyl]amino}benzoic acid
CID 3238195
N-(3-acetylphenyl)-3,5-dimethyl-4-isoxazolesulfonamide
CID 3245061
2-(3,5-Dimethylisoxazole-4-sulfonamido)benzoic acid
CID 25744209
3-{[(3,5-Dimethylisoxazol-4-yl)sulfonyl]amino}benzoic acid
CID 43183644
Ethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoate
CID 8823800
3-(4-fluorophenyl)-4-[(1R)-1-(methanesulfonamido)ethyl]-1,2-oxazole-5-carboxylic acid
CID 75368180

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]benzoic acid?
The IUPAC name of 4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]benzoic acid (CID 60828347) is 4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]benzoic acid is Cc1cc(CS(=O)(=O)Nc2cc(C(=O)O)ccc2F)no1.
What is the InChIKey of 4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]benzoic acid?
The InChIKey is YPHUNEKMIBWNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O5S/c1-7-4-9(14-20-7)6-21(18,19)15-11-5-8(12(16)17)2-3-10(11)13/h2-5,15H,6H2,1H3,(H,16,17).
What are the key properties of 4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]benzoic acid?
4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]benzoic acid has a molecular weight of 314.29 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]benzoic acid is sourced from PubChem (CID 60828347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).