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

C56H68BBrN12O10S2 — CID 157370080

IUPACN-[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
SMILESCC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(N4CCN(C)CC4)cc3)cnc2N)cc1.CC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(Br)cnc2N)cc1.CN1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1
InChIInChI=1S/C25H28N6O4S.C17H27BN2O2.C14H13BrN4O4S/c1-17(32)29-36(34,35)21-9-3-18(4-10-21)15-23(33)24-25(26)27-16-22(28-24)19-5-7-20(8-6-19)31-13-11-30(2)12-14-31;1-16(2)17(3,4)22-18(21-16)14-6-8-15(9-7-14)20-12-10-19(5)11-13-20;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/h3-10,16H,11-15H2,1-2H3,(H2,26,27)(H,29,32);6-9H,10-13H2,1-5H3;2-5,7H,6H2,1H3,(H2,16,17)(H,19,20)
InChIKeyBJQRISQMCOETRB-UHFFFAOYSA-N
MW1224.08 g/mol
LogP4.54
Rot. Bonds14

About 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

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 (PubChem CID 157370080) has the molecular formula C56H68BBrN12O10S2 and a molecular weight of 1224.08 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-(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.

Molecular Properties

Compound NameN-[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
PubChem CID157370080
Molecular FormulaC56H68BBrN12O10S2
Molecular Weight1224.08 g/mol
Exact Mass1222.39
IUPAC NameN-[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
SMILESCC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(N4CCN(C)CC4)cc3)cnc2N)cc1.CC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(Br)cnc2N)cc1.CN1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1
InChIInChI=1S/C25H28N6O4S.C17H27BN2O2.C14H13BrN4O4S/c1-17(32)29-36(34,35)21-9-3-18(4-10-21)15-23(33)24-25(26)27-16-22(28-24)19-5-7-20(8-6-19)31-13-11-30(2)12-14-31;1-16(2)17(3,4)22-18(21-16)14-6-8-15(9-7-14)20-12-10-19(5)11-13-20;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/h3-10,16H,11-15H2,1-2H3,(H2,26,27)(H,29,32);6-9H,10-13H2,1-5H3;2-5,7H,6H2,1H3,(H2,16,17)(H,19,20)
InChIKeyBJQRISQMCOETRB-UHFFFAOYSA-N
XLogP4.54
TPSA295.64 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001224.08
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

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-(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 with MolForge

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Related Compounds

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-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide
CID 157370081
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
N-[4-[2-[3-amino-6-(1-benzothiophen-3-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;1-benzothiophen-3-ylboronic acid
CID 157774578
N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-bromopyrazine-2-carboxamide;tert-butyl 2-[4-[6-[[4-(acetylsulfamoyl)phenyl]carbamoyl]-5-aminopyrazin-2-yl]phenyl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-1-carboxylate
CID 158154409
N-[4-[2-[3-amino-6-(2-aminopyrimidin-5-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 158350995
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
N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(3H-inden-5-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;2-(3H-inden-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 158744154
N-[4-[2-[3-amino-6-(3-aminophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 159308753
N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(3-ethylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;3-ethylsulfonyl-N,N-dihydroxyaniline
CID 159352229

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-(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?
The IUPAC name of 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) is 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.
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-(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?
The canonical SMILES for 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 is CC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(N4CCN(C)CC4)cc3)cnc2N)cc1.CC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(Br)cnc2N)cc1.CN1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)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-(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?
The InChIKey is BJQRISQMCOETRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O4S.C17H27BN2O2.C14H13BrN4O4S/c1-17(32)29-36(34,35)21-9-3-18(4-10-21)15-23(33)24-25(26)27-16-22(28-24)19-5-7-20(8-6-19)31-13-11-30(2)12-14-31;1-16(2)17(3,4)22-18(21-16)14-6-8-15(9-7-14)20-12-10-19(5)11-13-20;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/h3-10,16H,11-15H2,1-2H3,(H2,26,27)(H,29,32);6-9H,10-13H2,1-5H3;2-5,7H,6H2,1H3,(H2,16,17)(H,19,20).
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-(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?
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 has a molecular weight of 1224.08 g/mol, XLogP of 4.54, 14 rotatable bonds, 4 hydrogen bond donors, and 20 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-(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 is sourced from PubChem (CID 157370080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).