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

C62H76BBrN12O14S2 — CID 158154409

IUPACN-[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
SMILESCC(=O)NS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(C4CCCN4C(=O)OC(C)(C)C)cc3)cnc2N)cc1.CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2nc(Br)cnc2N)cc1.CC(C)(C)OC(=O)N1CCCC1c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C28H32N6O6S.C21H32BNO4.C13H12BrN5O4S/c1-17(35)33-41(38,39)21-13-11-20(12-14-21)31-26(36)24-25(29)30-16-22(32-24)18-7-9-19(10-8-18)23-6-5-15-34(23)27(37)40-28(2,3)4;1-19(2,3)25-18(24)23-14-8-9-17(23)15-10-12-16(13-11-15)22-26-20(4,5)21(6,7)27-22;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/h7-14,16,23H,5-6,15H2,1-4H3,(H2,29,30)(H,31,36)(H,33,35);10-13,17H,8-9,14H2,1-7H3;2-6H,1H3,(H2,15,16)(H,17,21)(H,19,20)
InChIKeyFVMRSNOQNWFWCE-UHFFFAOYSA-N
MW1368.21 g/mol
LogP8.83
Rot. Bonds12

About 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

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 (PubChem CID 158154409) has the molecular formula C62H76BBrN12O14S2 and a molecular weight of 1368.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID158154409
Molecular FormulaC62H76BBrN12O14S2
Molecular Weight1368.21 g/mol
Exact Mass1366.43
IUPAC NameN-[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
SMILESCC(=O)NS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(C4CCCN4C(=O)OC(C)(C)C)cc3)cnc2N)cc1.CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2nc(Br)cnc2N)cc1.CC(C)(C)OC(=O)N1CCCC1c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C28H32N6O6S.C21H32BNO4.C13H12BrN5O4S/c1-17(35)33-41(38,39)21-13-11-20(12-14-21)31-26(36)24-25(29)30-16-22(32-24)18-7-9-19(10-8-18)23-6-5-15-34(23)27(37)40-28(2,3)4;1-19(2,3)25-18(24)23-14-8-9-17(23)15-10-12-16(13-11-15)22-26-20(4,5)21(6,7)27-22;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/h7-14,16,23H,5-6,15H2,1-4H3,(H2,29,30)(H,31,36)(H,33,35);10-13,17H,8-9,14H2,1-7H3;2-6H,1H3,(H2,15,16)(H,17,21)(H,19,20)
InChIKeyFVMRSNOQNWFWCE-UHFFFAOYSA-N
XLogP8.83
TPSA365.82 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001368.21
LogP ≤ 58.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

Tert-butyl 2-[4-[6-[(4-acetylsulfinamoylphenyl)carbamoyl]-5-aminopyrazin-2-yl]phenyl]pyrrolidine-1-carboxylate
CID 156817293
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-[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
Tert-butyl 2-[4-[6-[[4-(acetylsulfamoyl)phenyl]carbamoyl]-5-aminopyrazin-2-yl]phenyl]pyrrolidine-1-carboxylate
CID 158154410
N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-pyrrolidin-2-ylphenyl)pyrazine-2-carboxamide;tert-butyl 2-[4-[6-[[4-(acetylsulfamoyl)phenyl]carbamoyl]-5-aminopyrazin-2-yl]phenyl]pyrrolidine-1-carboxylate
CID 158312332
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
4-aminobenzenesulfonamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;3-amino-6-(4-methylphenyl)-N-(4-sulfamoylphenyl)pyrazine-2-carboxamide;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylate;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 160152574
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
N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-bromopyrazine-2-carboxamide;N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-carbamoylphenyl)pyrazine-2-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 160913509
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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(C4CCCN4C(=O)OC(C)(C)C)cc3)cnc2N)cc1.CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2nc(Br)cnc2N)cc1.CC(C)(C)OC(=O)N1CCCC1c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 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?
The InChIKey is FVMRSNOQNWFWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O6S.C21H32BNO4.C13H12BrN5O4S/c1-17(35)33-41(38,39)21-13-11-20(12-14-21)31-26(36)24-25(29)30-16-22(32-24)18-7-9-19(10-8-18)23-6-5-15-34(23)27(37)40-28(2,3)4;1-19(2,3)25-18(24)23-14-8-9-17(23)15-10-12-16(13-11-15)22-26-20(4,5)21(6,7)27-22;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/h7-14,16,23H,5-6,15H2,1-4H3,(H2,29,30)(H,31,36)(H,33,35);10-13,17H,8-9,14H2,1-7H3;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;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?
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 has a molecular weight of 1368.21 g/mol, XLogP of 8.83, 12 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158154409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).