5-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]amino]pyrazine-2-carboxylic acid

C10H13F3N4O4S — CID 122057363

IUPAC5-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]amino]pyrazine-2-carboxylic acid
SMILESCN(C)S(=O)(=O)CC(Nc1cnc(C(=O)O)cn1)C(F)(F)F
InChIInChI=1S/C10H13F3N4O4S/c1-17(2)22(20,21)5-7(10(11,12)13)16-8-4-14-6(3-15-8)9(18)19/h3-4,7H,5H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyMCNSUWIQBJFVNX-UHFFFAOYSA-N
MW342.30 g/mol
LogP0.41
Rot. Bonds6

About 5-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]amino]pyrazine-2-carboxylic acid

5-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]amino]pyrazine-2-carboxylic acid (PubChem CID 122057363) has the molecular formula C10H13F3N4O4S and a molecular weight of 342.30 g/mol. Its IUPAC name is 5-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]amino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]amino]pyrazine-2-carboxylic acid
PubChem CID122057363
Molecular FormulaC10H13F3N4O4S
Molecular Weight342.30 g/mol
Exact Mass342.06
IUPAC Name5-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]amino]pyrazine-2-carboxylic acid
SMILESCN(C)S(=O)(=O)CC(Nc1cnc(C(=O)O)cn1)C(F)(F)F
InChIInChI=1S/C10H13F3N4O4S/c1-17(2)22(20,21)5-7(10(11,12)13)16-8-4-14-6(3-15-8)9(18)19/h3-4,7H,5H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyMCNSUWIQBJFVNX-UHFFFAOYSA-N
XLogP0.41
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]amino]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]amino]pyrazine-2-carboxylic acid (CID 122057363) is 5-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]amino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]amino]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]amino]pyrazine-2-carboxylic acid is CN(C)S(=O)(=O)CC(Nc1cnc(C(=O)O)cn1)C(F)(F)F.
What is the InChIKey of 5-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]amino]pyrazine-2-carboxylic acid?
The InChIKey is MCNSUWIQBJFVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O4S/c1-17(2)22(20,21)5-7(10(11,12)13)16-8-4-14-6(3-15-8)9(18)19/h3-4,7H,5H2,1-2H3,(H,15,16)(H,18,19).
What are the key properties of 5-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]amino]pyrazine-2-carboxylic acid?
5-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]amino]pyrazine-2-carboxylic acid has a molecular weight of 342.30 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]amino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 122057363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).