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

C46H48BBrN12O12S2 — CID 160913509

About 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

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 (PubChem CID 160913509) has the molecular formula C46H48BBrN12O12S2 and a molecular weight of 1115.81 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 160913509
• Molecular Formula: C46H48BBrN12O12S2
• Molecular Weight: 1115.81 g/mol
• Exact Mass: 1114.22
• IUPAC Name: 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
• SMILES: CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(C(N)=O)cc3)cnc2N)cc1.CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2nc(Br)cnc2N)cc1.CC1(C)OB(c2ccc(C(N)=O)cc2)OC1(C)C
• InChI: InChI=1S/C20H18N6O5S.C13H18BNO3.C13H12BrN5O4S/c1-11(27)26-32(30,31)15-8-6-14(7-9-15)24-20(29)17-18(21)23-10-16(25-17)12-2-4-13(5-3-12)19(22)28;1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16;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/h2-10H,1H3,(H2,21,23)(H2,22,28)(H,24,29)(H,26,27);5-8H,1-4H3,(H2,15,16);2-6H,1H3,(H2,15,16)(H,17,21)(H,19,20)
• InChIKey: SRCHTGZPHFWKFE-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 392.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.81
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

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-(4-carbamoylphenyl)pyrazine-2-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(C(N)=O)cc3)cnc2N)cc1.CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2nc(Br)cnc2N)cc1.CC1(C)OB(c2ccc(C(N)=O)cc2)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-(4-carbamoylphenyl)pyrazine-2-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?

The InChIKey is SRCHTGZPHFWKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O5S.C13H18BNO3.C13H12BrN5O4S/c1-11(27)26-32(30,31)15-8-6-14(7-9-15)24-20(29)17-18(21)23-10-16(25-17)12-2-4-13(5-3-12)19(22)28;1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16;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/h2-10H,1H3,(H2,21,23)(H2,22,28)(H,24,29)(H,26,27);5-8H,1-4H3,(H2,15,16);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-(4-carbamoylphenyl)pyrazine-2-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?

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 has a molecular weight of 1115.81 g/mol, XLogP of 2.88, 12 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-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 is sourced from PubChem (CID 160913509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).