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

C46H52BBrN10O10S2 — CID 158377947

IUPACN-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-[4-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-[(dimethylamino)methyl]phenyl]boronic acid
SMILESCC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(CN(C)C)cc3)cnc2N)cc1.CC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(Br)cnc2N)cc1.CN(C)Cc1ccc(B(O)O)cc1
InChIInChI=1S/C23H25N5O4S.C14H13BrN4O4S.C9H14BNO2/c1-15(29)27-33(31,32)19-10-6-16(7-11-19)12-21(30)22-23(24)25-13-20(26-22)18-8-4-17(5-9-18)14-28(2)3;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;1-11(2)7-8-3-5-9(6-4-8)10(12)13/h4-11,13H,12,14H2,1-3H3,(H2,24,25)(H,27,29);2-5,7H,6H2,1H3,(H2,16,17)(H,19,20);3-6,12-13H,7H2,1-2H3
InChIKeyGVKWWAJAFBMPTG-UHFFFAOYSA-N
MW1059.83 g/mol
LogP2.54
Rot. Bonds16

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

N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-[4-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-[(dimethylamino)methyl]phenyl]boronic acid (PubChem CID 158377947) has the molecular formula C46H52BBrN10O10S2 and a molecular weight of 1059.83 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-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-[(dimethylamino)methyl]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-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-[(dimethylamino)methyl]phenyl]boronic acid
PubChem CID158377947
Molecular FormulaC46H52BBrN10O10S2
Molecular Weight1059.83 g/mol
Exact Mass1058.26
IUPAC NameN-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-[4-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-[(dimethylamino)methyl]phenyl]boronic acid
SMILESCC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(CN(C)C)cc3)cnc2N)cc1.CC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(Br)cnc2N)cc1.CN(C)Cc1ccc(B(O)O)cc1
InChIInChI=1S/C23H25N5O4S.C14H13BrN4O4S.C9H14BNO2/c1-15(29)27-33(31,32)19-10-6-16(7-11-19)12-21(30)22-23(24)25-13-20(26-22)18-8-4-17(5-9-18)14-28(2)3;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;1-11(2)7-8-3-5-9(6-4-8)10(12)13/h4-11,13H,12,14H2,1-3H3,(H2,24,25)(H,27,29);2-5,7H,6H2,1H3,(H2,16,17)(H,19,20);3-6,12-13H,7H2,1-2H3
InChIKeyGVKWWAJAFBMPTG-UHFFFAOYSA-N
XLogP2.54
TPSA311.16 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.83
LogP ≤ 52.54
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-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-[(dimethylamino)methyl]phenyl]boronic acid with MolForge

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Related Compounds

N-[4-[2-[3-amino-6-(2-methylpyrimidin-5-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide
CID 157129574
N-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylpropanamide
CID 159413369
N-[[4-(acetylsulfamoyl)phenyl]methyl]-3-amino-6-bromopyrazine-2-carboxamide
CID 156816533
4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-(oxetan-3-yl)benzenesulfonamide
CID 159732087
N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-chlorophenyl)pyrazine-2-carboxamide
CID 156816991
1-[3-amino-6-(4-chlorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone
CID 157187431
3-[6-[2-[4-(acetylsulfamoyl)phenyl]acetyl]-5-aminopyrazin-2-yl]benzamide;4-[6-[2-[4-(acetylsulfamoyl)phenyl]acetyl]-5-aminopyrazin-2-yl]benzamide;N-[4-[2-[3-amino-6-[4-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(methylsulfonylmethyl)phenyl]ethanone;1-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]propan-2-one;[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylmethyl-ethoxyphosphinic acid;N-[4-[2-[3-amino-6-(4-pyrrolidin-2-ylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide
CID 157064241
1-[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone
CID 157296566
(3-hydroxyphenyl)boronic acid;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-(3-hydroxyphenyl)pyrazine-2-carboxylate
CID 165094552
3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]aniline
CID 159269363
methyl 3-amino-6-[4-(hydroxymethyl)phenyl]pyrazine-2-carboxylate
CID 156816726
N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-bromopyrazine-2-carboxamide;N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(3H-isoindol-5-yl)pyrazine-2-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole
CID 161177769

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-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-[(dimethylamino)methyl]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-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-[(dimethylamino)methyl]phenyl]boronic acid (CID 158377947) is N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-[4-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-[(dimethylamino)methyl]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-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-[(dimethylamino)methyl]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-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-[(dimethylamino)methyl]phenyl]boronic acid is CC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(CN(C)C)cc3)cnc2N)cc1.CC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(Br)cnc2N)cc1.CN(C)Cc1ccc(B(O)O)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-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-[(dimethylamino)methyl]phenyl]boronic acid?
The InChIKey is GVKWWAJAFBMPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S.C14H13BrN4O4S.C9H14BNO2/c1-15(29)27-33(31,32)19-10-6-16(7-11-19)12-21(30)22-23(24)25-13-20(26-22)18-8-4-17(5-9-18)14-28(2)3;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;1-11(2)7-8-3-5-9(6-4-8)10(12)13/h4-11,13H,12,14H2,1-3H3,(H2,24,25)(H,27,29);2-5,7H,6H2,1H3,(H2,16,17)(H,19,20);3-6,12-13H,7H2,1-2H3.
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-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-[(dimethylamino)methyl]phenyl]boronic acid?
N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-[4-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-[(dimethylamino)methyl]phenyl]boronic acid has a molecular weight of 1059.83 g/mol, XLogP of 2.54, 16 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-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-[(dimethylamino)methyl]phenyl]boronic acid is sourced from PubChem (CID 158377947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).