3-amino-6-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid

C21H21FN4O4S — CID 90313440

IUPAC3-amino-6-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)c(C(=O)O)n2)c(F)c1
InChIInChI=1S/C21H21FN4O4S/c1-21(2,3)26-31(29,30)17-7-5-4-6-13(17)12-8-9-14(15(22)10-12)16-11-24-19(23)18(25-16)20(27)28/h4-11,26H,1-3H3,(H2,23,24)(H,27,28)
InChIKeySSQNZWCCOJVWRU-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.31
Rot. Bonds5

About 3-amino-6-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid

3-amino-6-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid (PubChem CID 90313440) has the molecular formula C21H21FN4O4S and a molecular weight of 444.49 g/mol. Its IUPAC name is 3-amino-6-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-6-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid
PubChem CID90313440
Molecular FormulaC21H21FN4O4S
Molecular Weight444.49 g/mol
Exact Mass444.13
IUPAC Name3-amino-6-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)c(C(=O)O)n2)c(F)c1
InChIInChI=1S/C21H21FN4O4S/c1-21(2,3)26-31(29,30)17-7-5-4-6-13(17)12-8-9-14(15(22)10-12)16-11-24-19(23)18(25-16)20(27)28/h4-11,26H,1-3H3,(H2,23,24)(H,27,28)
InChIKeySSQNZWCCOJVWRU-UHFFFAOYSA-N
XLogP3.31
TPSA135.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid?
The IUPAC name of 3-amino-6-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid (CID 90313440) is 3-amino-6-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-amino-6-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-amino-6-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid is CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)c(C(=O)O)n2)c(F)c1.
What is the InChIKey of 3-amino-6-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid?
The InChIKey is SSQNZWCCOJVWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4S/c1-21(2,3)26-31(29,30)17-7-5-4-6-13(17)12-8-9-14(15(22)10-12)16-11-24-19(23)18(25-16)20(27)28/h4-11,26H,1-3H3,(H2,23,24)(H,27,28).
What are the key properties of 3-amino-6-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid?
3-amino-6-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid has a molecular weight of 444.49 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 90313440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).