N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-(trifluoromethoxy)phenyl]boronic acid

C42H36BBrF6N8O12S2 — CID 162043484

IUPACN-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-(trifluoromethoxy)phenyl]boronic acid
SMILESCC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(OC(F)(F)F)cc3)cnc2N)cc1.CC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(Br)cnc2N)cc1.OB(O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H17F3N4O5S.C14H13BrN4O4S.C7H6BF3O3/c1-12(29)28-34(31,32)16-8-2-13(3-9-16)10-18(30)19-20(25)26-11-17(27-19)14-4-6-15(7-5-14)33-21(22,23)24;1-8(20)19-24(22,23)10-4-2-9(3-5-10)6-11(21)13-14(16)17-7-12(15)18-13;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13/h2-9,11H,10H2,1H3,(H2,25,26)(H,28,29);2-5,7H,6H2,1H3,(H2,16,17)(H,19,20);1-4,12-13H
InChIKeyYXOXYMYKKSEMMD-UHFFFAOYSA-N
MW1113.63 g/mol
LogP4.21
Rot. Bonds14

About N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-(trifluoromethoxy)phenyl]boronic acid

N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-(trifluoromethoxy)phenyl]boronic acid (PubChem CID 162043484) has the molecular formula C42H36BBrF6N8O12S2 and a molecular weight of 1113.63 g/mol. Its IUPAC name is N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-(trifluoromethoxy)phenyl]boronic acid.

Molecular Properties

Compound NameN-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-(trifluoromethoxy)phenyl]boronic acid
PubChem CID162043484
Molecular FormulaC42H36BBrF6N8O12S2
Molecular Weight1113.63 g/mol
Exact Mass1112.11
IUPAC NameN-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-(trifluoromethoxy)phenyl]boronic acid
SMILESCC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(OC(F)(F)F)cc3)cnc2N)cc1.CC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(Br)cnc2N)cc1.OB(O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H17F3N4O5S.C14H13BrN4O4S.C7H6BF3O3/c1-12(29)28-34(31,32)16-8-2-13(3-9-16)10-18(30)19-20(25)26-11-17(27-19)14-4-6-15(7-5-14)33-21(22,23)24;1-8(20)19-24(22,23)10-4-2-9(3-5-10)6-11(21)13-14(16)17-7-12(15)18-13;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13/h2-9,11H,10H2,1H3,(H2,25,26)(H,28,29);2-5,7H,6H2,1H3,(H2,16,17)(H,19,20);1-4,12-13H
InChIKeyYXOXYMYKKSEMMD-UHFFFAOYSA-N
XLogP4.21
TPSA323.14 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.63
LogP ≤ 54.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-(trifluoromethoxy)phenyl]boronic acid with MolForge

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Related Compounds

N-[4-[2-[3-amino-6-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide
CID 157828585
N-[4-[2-[3-amino-6-(2,6-difluoro-4-methoxyphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide
CID 158422873
N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(4-sulfamoylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;(4-sulfamoylphenyl)boronic acid
CID 157549594
N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-(hydroxymethyl)phenyl]boronic acid
CID 158222242
N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(2,6-difluoro-4-methoxyphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;(2,6-difluoro-4-methoxyphenyl)boronic acid
CID 159568039
N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(3-fluoro-4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;(3-fluoro-4-methylphenyl)boronic acid
CID 160456717

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-(trifluoromethoxy)phenyl]boronic acid?
The IUPAC name of N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-(trifluoromethoxy)phenyl]boronic acid (CID 162043484) is N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-(trifluoromethoxy)phenyl]boronic acid.
What is the SMILES notation for N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-(trifluoromethoxy)phenyl]boronic acid?
The canonical SMILES for N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-(trifluoromethoxy)phenyl]boronic acid is CC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(OC(F)(F)F)cc3)cnc2N)cc1.CC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(Br)cnc2N)cc1.OB(O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-(trifluoromethoxy)phenyl]boronic acid?
The InChIKey is YXOXYMYKKSEMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O5S.C14H13BrN4O4S.C7H6BF3O3/c1-12(29)28-34(31,32)16-8-2-13(3-9-16)10-18(30)19-20(25)26-11-17(27-19)14-4-6-15(7-5-14)33-21(22,23)24;1-8(20)19-24(22,23)10-4-2-9(3-5-10)6-11(21)13-14(16)17-7-12(15)18-13;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13/h2-9,11H,10H2,1H3,(H2,25,26)(H,28,29);2-5,7H,6H2,1H3,(H2,16,17)(H,19,20);1-4,12-13H.
What are the key properties of N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-(trifluoromethoxy)phenyl]boronic acid?
N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-(trifluoromethoxy)phenyl]boronic acid has a molecular weight of 1113.63 g/mol, XLogP of 4.21, 14 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-(trifluoromethoxy)phenyl]boronic acid is sourced from PubChem (CID 162043484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).