3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrazine-2-carboxylic acid

C12H10FN3O4S — CID 63260188

IUPAC3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrazine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Nc2nccnc2C(=O)O)cc1F
InChIInChI=1S/C12H10FN3O4S/c1-7-2-3-8(6-9(7)13)21(19,20)16-11-10(12(17)18)14-4-5-15-11/h2-6H,1H3,(H,15,16)(H,17,18)
InChIKeyLBLPAXVKAUPRPV-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.42
Rot. Bonds4

About 3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrazine-2-carboxylic acid

3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrazine-2-carboxylic acid (PubChem CID 63260188) has the molecular formula C12H10FN3O4S and a molecular weight of 311.29 g/mol. Its IUPAC name is 3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrazine-2-carboxylic acid
PubChem CID63260188
Molecular FormulaC12H10FN3O4S
Molecular Weight311.29 g/mol
Exact Mass311.04
IUPAC Name3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrazine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Nc2nccnc2C(=O)O)cc1F
InChIInChI=1S/C12H10FN3O4S/c1-7-2-3-8(6-9(7)13)21(19,20)16-11-10(12(17)18)14-4-5-15-11/h2-6H,1H3,(H,15,16)(H,17,18)
InChIKeyLBLPAXVKAUPRPV-UHFFFAOYSA-N
XLogP1.42
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-Chloro-2-methylphenyl)sulfonylamino]pyrazine-2-carboxylic acid
CID 63260229
3-Amino-6-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid
CID 90313440
3-Amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid
CID 51000409
3-Amino-6-(4-(isopropylsulfonyl)phenyl)pyrazine-2-carboxylic acid
CID 58084374
3-(4-Chloro-3-trifluoromethyl-benzenesulfonylamino)-pyrazine-2-carboxylic acid
CID 57942381
Methyl 3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
CID 59623769
Methyl 3-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
CID 66639698
Methyl 3-[[3-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
CID 66639709
Methyl 3-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
CID 66639721
3-[(2-Chloro-6-fluoro-3-methylphenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid
CID 68437000
5-[(3R)-3-carboxy-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
CID 90909760
3-[Methoxymethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid
CID 118387142

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrazine-2-carboxylic acid (CID 63260188) is 3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrazine-2-carboxylic acid is Cc1ccc(S(=O)(=O)Nc2nccnc2C(=O)O)cc1F.
What is the InChIKey of 3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrazine-2-carboxylic acid?
The InChIKey is LBLPAXVKAUPRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O4S/c1-7-2-3-8(6-9(7)13)21(19,20)16-11-10(12(17)18)14-4-5-15-11/h2-6H,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrazine-2-carboxylic acid?
3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrazine-2-carboxylic acid has a molecular weight of 311.29 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 63260188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).