N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-aminophenyl)pyrazine-2-carboxamide;N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-bromopyrazine-2-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C44H48BBrN12O10S2 — CID 160628801

IUPACN-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-aminophenyl)pyrazine-2-carboxamide;N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-bromopyrazine-2-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC(=O)NS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(N)cc3)cnc2N)cc1.CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2nc(Br)cnc2N)cc1.CC1(C)OB(c2ccc(N)cc2)OC1(C)C
InChIInChI=1S/C19H18N6O4S.C13H12BrN5O4S.C12H18BNO2/c1-11(26)25-30(28,29)15-8-6-14(7-9-15)23-19(27)17-18(21)22-10-16(24-17)12-2-4-13(20)5-3-12;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;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9/h2-10H,20H2,1H3,(H2,21,22)(H,23,27)(H,25,26);2-6H,1H3,(H2,15,16)(H,17,21)(H,19,20);5-8H,14H2,1-4H3
InChIKeyRHQQTPYFVIMYNX-UHFFFAOYSA-N
MW1059.79 g/mol
LogP3.85
Rot. Bonds10

About N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-aminophenyl)pyrazine-2-carboxamide;N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-bromopyrazine-2-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-aminophenyl)pyrazine-2-carboxamide;N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-bromopyrazine-2-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 160628801) has the molecular formula C44H48BBrN12O10S2 and a molecular weight of 1059.79 g/mol. Its IUPAC name is N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-aminophenyl)pyrazine-2-carboxamide;N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-bromopyrazine-2-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound NameN-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-aminophenyl)pyrazine-2-carboxamide;N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-bromopyrazine-2-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID160628801
Molecular FormulaC44H48BBrN12O10S2
Molecular Weight1059.79 g/mol
Exact Mass1058.23
IUPAC NameN-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-aminophenyl)pyrazine-2-carboxamide;N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-bromopyrazine-2-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC(=O)NS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(N)cc3)cnc2N)cc1.CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2nc(Br)cnc2N)cc1.CC1(C)OB(c2ccc(N)cc2)OC1(C)C
InChIInChI=1S/C19H18N6O4S.C13H12BrN5O4S.C12H18BNO2/c1-11(26)25-30(28,29)15-8-6-14(7-9-15)23-19(27)17-18(21)22-10-16(24-17)12-2-4-13(20)5-3-12;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;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9/h2-10H,20H2,1H3,(H2,21,22)(H,23,27)(H,25,26);2-6H,1H3,(H2,15,16)(H,17,21)(H,19,20);5-8H,14H2,1-4H3
InChIKeyRHQQTPYFVIMYNX-UHFFFAOYSA-N
XLogP3.85
TPSA358.78 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.79
LogP ≤ 53.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-aminophenyl)pyrazine-2-carboxamide;N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-bromopyrazine-2-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline with MolForge

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Related Compounds

3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-[4-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrazine-2-carboxamide
CID 10231705
N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-sulfamoylphenyl)pyrazine-2-carboxamide
CID 156816832
N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-aminophenyl)pyrazine-2-carboxamide
CID 156816874
6-(4-acetamidophenyl)-N-(4-acetylsulfinamoylphenyl)-3-aminopyrazine-2-carboxamide
CID 156817123
N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazine-2-carboxamide
CID 156817256
6-(4-acetamidophenyl)-N-[4-(acetylsulfamoyl)phenyl]-3-aminopyrazine-2-carboxamide
CID 156817299
3-amino-N-[4-[4-[4-[5-amino-6-[[4-(2-methylpropanoylsulfamoyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]butanoylsulfamoyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 156817300
N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(3-fluoro-4-pyridinyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 157104948
N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(4-chlorophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;2-(4-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 157305989
N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
CID 157370080
N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(2-methylpyrimidin-5-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 157465039
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

Frequently Asked Questions

What is the IUPAC name of N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-aminophenyl)pyrazine-2-carboxamide;N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-bromopyrazine-2-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-aminophenyl)pyrazine-2-carboxamide;N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-bromopyrazine-2-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 160628801) is N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-aminophenyl)pyrazine-2-carboxamide;N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-bromopyrazine-2-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-aminophenyl)pyrazine-2-carboxamide;N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-bromopyrazine-2-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-aminophenyl)pyrazine-2-carboxamide;N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-bromopyrazine-2-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(N)cc3)cnc2N)cc1.CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2nc(Br)cnc2N)cc1.CC1(C)OB(c2ccc(N)cc2)OC1(C)C.
What is the InChIKey of N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-aminophenyl)pyrazine-2-carboxamide;N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-bromopyrazine-2-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is RHQQTPYFVIMYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O4S.C13H12BrN5O4S.C12H18BNO2/c1-11(26)25-30(28,29)15-8-6-14(7-9-15)23-19(27)17-18(21)22-10-16(24-17)12-2-4-13(20)5-3-12;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;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9/h2-10H,20H2,1H3,(H2,21,22)(H,23,27)(H,25,26);2-6H,1H3,(H2,15,16)(H,17,21)(H,19,20);5-8H,14H2,1-4H3.
What are the key properties of N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-aminophenyl)pyrazine-2-carboxamide;N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-bromopyrazine-2-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-aminophenyl)pyrazine-2-carboxamide;N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-bromopyrazine-2-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 1059.79 g/mol, XLogP of 3.85, 10 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-aminophenyl)pyrazine-2-carboxamide;N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-bromopyrazine-2-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 160628801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).