2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;methyl 5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carboxylate

C28H23BrN6O6S2 — CID 162025946

About 2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;methyl 5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carboxylate

2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;methyl 5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carboxylate (PubChem CID 162025946) has the molecular formula C28H23BrN6O6S2 and a molecular weight of 683.57 g/mol. Its IUPAC name is 2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;methyl 5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: 2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;methyl 5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carboxylate
• PubChem CID: 162025946
• Molecular Formula: C28H23BrN6O6S2
• Molecular Weight: 683.57 g/mol
• Exact Mass: 682.03
• IUPAC Name: 2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;methyl 5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carboxylate
• SMILES: COC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)n1.Cc1ccc(S(=O)(=O)n2ccc3nc(Br)cnc32)cc1
• InChI: InChI=1S/C15H13N3O4S.C13H10BrN3O2S/c1-10-3-5-11(6-4-10)23(20,21)18-8-7-12-14(18)16-9-13(17-12)15(19)22-2;1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-13(17)15-8-12(14)16-11/h3-9H,1-2H3;2-8H,1H3
• InChIKey: YVJIRLWBEPHCJT-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 156.00 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.57
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;methyl 5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carboxylate?

The IUPAC name of 2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;methyl 5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carboxylate (CID 162025946) is 2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;methyl 5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carboxylate.

What is the SMILES notation for 2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;methyl 5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carboxylate?

The canonical SMILES for 2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;methyl 5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carboxylate is COC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)n1.Cc1ccc(S(=O)(=O)n2ccc3nc(Br)cnc32)cc1.

What is the InChIKey of 2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;methyl 5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carboxylate?

The InChIKey is YVJIRLWBEPHCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4S.C13H10BrN3O2S/c1-10-3-5-11(6-4-10)23(20,21)18-8-7-12-14(18)16-9-13(17-12)15(19)22-2;1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-13(17)15-8-12(14)16-11/h3-9H,1-2H3;2-8H,1H3.

What are the key properties of 2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;methyl 5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carboxylate?

2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;methyl 5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carboxylate has a molecular weight of 683.57 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;methyl 5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carboxylate is sourced from PubChem (CID 162025946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).