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

C48H48BBrN12O10S2 — CID 161177769

IUPACN-[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
SMILESCC(=O)NS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc4c(c3)CN=C4)cnc2N)cc1.CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2nc(Br)cnc2N)cc1.CC1(C)OB(c2ccc3c(c2)CN=C3)OC1(C)C
InChIInChI=1S/C21H18N6O4S.C14H18BNO2.C13H12BrN5O4S/c1-12(28)27-32(30,31)17-6-4-16(5-7-17)25-21(29)19-20(22)24-11-18(26-19)13-2-3-14-9-23-10-15(14)8-13;1-13(2)14(3,4)18-15(17-13)12-6-5-10-8-16-9-11(10)7-12;1-7(20)19-24(22,23)9-4-2-8(3-5-9)17-13(21)11-12(15)16-6-10(14)18-11/h2-9,11H,10H2,1H3,(H2,22,24)(H,25,29)(H,27,28);5-8H,9H2,1-4H3;2-6H,1H3,(H2,15,16)(H,17,21)(H,19,20)
InChIKeyUSASOIHUABELJR-UHFFFAOYSA-N
MW1107.84 g/mol
LogP4.55
Rot. Bonds10

About 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

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 (PubChem CID 161177769) has the molecular formula C48H48BBrN12O10S2 and a molecular weight of 1107.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID161177769
Molecular FormulaC48H48BBrN12O10S2
Molecular Weight1107.84 g/mol
Exact Mass1106.23
IUPAC NameN-[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
SMILESCC(=O)NS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc4c(c3)CN=C4)cnc2N)cc1.CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2nc(Br)cnc2N)cc1.CC1(C)OB(c2ccc3c(c2)CN=C3)OC1(C)C
InChIInChI=1S/C21H18N6O4S.C14H18BNO2.C13H12BrN5O4S/c1-12(28)27-32(30,31)17-6-4-16(5-7-17)25-21(29)19-20(22)24-11-18(26-19)13-2-3-14-9-23-10-15(14)8-13;1-13(2)14(3,4)18-15(17-13)12-6-5-10-8-16-9-11(10)7-12;1-7(20)19-24(22,23)9-4-2-8(3-5-9)17-13(21)11-12(15)16-6-10(14)18-11/h2-9,11H,10H2,1H3,(H2,22,24)(H,25,29)(H,27,28);5-8H,9H2,1-4H3;2-6H,1H3,(H2,15,16)(H,17,21)(H,19,20)
InChIKeyUSASOIHUABELJR-UHFFFAOYSA-N
XLogP4.55
TPSA331.46 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001107.84
LogP ≤ 54.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-chlorophenyl)pyrazine-2-carboxamide
CID 156816991
N-[[4-(acetylsulfamoyl)phenyl]methyl]-3-amino-6-bromopyrazine-2-carboxamide
CID 156816533
3-amino-N-[4-(2-hydroxyprop-2-enylsulfonyl)phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 159494311
[4-[[3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid
CID 166681364
[4-[[3-amino-6-(4-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid
CID 166681391
6-(4-acetylphenyl)-3-amino-N-phenylpyrazine-2-carboxamide
CID 59472127
[4-[(3-amino-6-phenylpyrazine-2-carbonyl)amino]phenyl]sulfonyloxy-methylphosphinic acid
CID 175401275
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
5-bromo-2,3-dimethylpyrazine;2-dimethylphosphoryl-4-(5,6-dimethylpyrazin-2-yl)aniline;2-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane
CID 167643152
N-[4-[2-[3-amino-6-(2-methylpyrimidin-5-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide
CID 157129574
3-amino-6-(4-morpholin-4-ylsulfonylphenyl)-N-pyridin-3-ylpyrazine-2-carboxamide
CID 10297008
3-amino-6-(3-methoxyphenyl)-N-phenylpyrazine-2-carboxamide
CID 52937360

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc4c(c3)CN=C4)cnc2N)cc1.CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2nc(Br)cnc2N)cc1.CC1(C)OB(c2ccc3c(c2)CN=C3)OC1(C)C.
What is the InChIKey of 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?
The InChIKey is USASOIHUABELJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O4S.C14H18BNO2.C13H12BrN5O4S/c1-12(28)27-32(30,31)17-6-4-16(5-7-17)25-21(29)19-20(22)24-11-18(26-19)13-2-3-14-9-23-10-15(14)8-13;1-13(2)14(3,4)18-15(17-13)12-6-5-10-8-16-9-11(10)7-12;1-7(20)19-24(22,23)9-4-2-8(3-5-9)17-13(21)11-12(15)16-6-10(14)18-11/h2-9,11H,10H2,1H3,(H2,22,24)(H,25,29)(H,27,28);5-8H,9H2,1-4H3;2-6H,1H3,(H2,15,16)(H,17,21)(H,19,20).
What are the key properties of 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?
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 has a molecular weight of 1107.84 g/mol, XLogP of 4.55, 10 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161177769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).