2-[4-(5-amino-6-bromopyrazin-2-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide

C20H20BrFN4O2S — CID 90315098

IUPAC2-[4-(5-amino-6-bromopyrazin-2-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)c(Br)n2)c(F)c1
InChIInChI=1S/C20H20BrFN4O2S/c1-20(2,3)26-29(27,28)17-7-5-4-6-13(17)12-8-9-14(15(22)10-12)16-11-24-19(23)18(21)25-16/h4-11,26H,1-3H3,(H2,23,24)
InChIKeyLKXAGTZJIJVNJA-UHFFFAOYSA-N
MW479.38 g/mol
LogP4.37
Rot. Bonds4

About 2-[4-(5-amino-6-bromopyrazin-2-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide

2-[4-(5-amino-6-bromopyrazin-2-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide (PubChem CID 90315098) has the molecular formula C20H20BrFN4O2S and a molecular weight of 479.38 g/mol. Its IUPAC name is 2-[4-(5-amino-6-bromopyrazin-2-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide.

Molecular Properties

Compound Name2-[4-(5-amino-6-bromopyrazin-2-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide
PubChem CID90315098
Molecular FormulaC20H20BrFN4O2S
Molecular Weight479.38 g/mol
Exact Mass478.05
IUPAC Name2-[4-(5-amino-6-bromopyrazin-2-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)c(Br)n2)c(F)c1
InChIInChI=1S/C20H20BrFN4O2S/c1-20(2,3)26-29(27,28)17-7-5-4-6-13(17)12-8-9-14(15(22)10-12)16-11-24-19(23)18(21)25-16/h4-11,26H,1-3H3,(H2,23,24)
InChIKeyLKXAGTZJIJVNJA-UHFFFAOYSA-N
XLogP4.37
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.38
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-amino-6-bromopyrazin-2-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide?
The IUPAC name of 2-[4-(5-amino-6-bromopyrazin-2-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide (CID 90315098) is 2-[4-(5-amino-6-bromopyrazin-2-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide.
What is the SMILES notation for 2-[4-(5-amino-6-bromopyrazin-2-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide?
The canonical SMILES for 2-[4-(5-amino-6-bromopyrazin-2-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)c(Br)n2)c(F)c1.
What is the InChIKey of 2-[4-(5-amino-6-bromopyrazin-2-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide?
The InChIKey is LKXAGTZJIJVNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFN4O2S/c1-20(2,3)26-29(27,28)17-7-5-4-6-13(17)12-8-9-14(15(22)10-12)16-11-24-19(23)18(21)25-16/h4-11,26H,1-3H3,(H2,23,24).
What are the key properties of 2-[4-(5-amino-6-bromopyrazin-2-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide?
2-[4-(5-amino-6-bromopyrazin-2-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide has a molecular weight of 479.38 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-amino-6-bromopyrazin-2-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide is sourced from PubChem (CID 90315098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).