5-bromo-1-(4-methylphenyl)sulfonyl-2-(2-methylpyrimidin-5-yl)pyrrolo[2,3-b]pyridine

C19H15BrN4O2S — CID 177130136

IUPAC5-bromo-1-(4-methylphenyl)sulfonyl-2-(2-methylpyrimidin-5-yl)pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2c(-c3cnc(C)nc3)cc3cc(Br)cnc32)cc1
InChIInChI=1S/C19H15BrN4O2S/c1-12-3-5-17(6-4-12)27(25,26)24-18(15-9-21-13(2)22-10-15)8-14-7-16(20)11-23-19(14)24/h3-11H,1-2H3
InChIKeyXUWUOTVWTUVZBJ-UHFFFAOYSA-N
MW443.33 g/mol
LogP4.11
Rot. Bonds3

About 5-bromo-1-(4-methylphenyl)sulfonyl-2-(2-methylpyrimidin-5-yl)pyrrolo[2,3-b]pyridine

5-bromo-1-(4-methylphenyl)sulfonyl-2-(2-methylpyrimidin-5-yl)pyrrolo[2,3-b]pyridine (PubChem CID 177130136) has the molecular formula C19H15BrN4O2S and a molecular weight of 443.33 g/mol. Its IUPAC name is 5-bromo-1-(4-methylphenyl)sulfonyl-2-(2-methylpyrimidin-5-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-bromo-1-(4-methylphenyl)sulfonyl-2-(2-methylpyrimidin-5-yl)pyrrolo[2,3-b]pyridine
PubChem CID177130136
Molecular FormulaC19H15BrN4O2S
Molecular Weight443.33 g/mol
Exact Mass442.01
IUPAC Name5-bromo-1-(4-methylphenyl)sulfonyl-2-(2-methylpyrimidin-5-yl)pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2c(-c3cnc(C)nc3)cc3cc(Br)cnc32)cc1
InChIInChI=1S/C19H15BrN4O2S/c1-12-3-5-17(6-4-12)27(25,26)24-18(15-9-21-13(2)22-10-15)8-14-7-16(20)11-23-19(14)24/h3-11H,1-2H3
InChIKeyXUWUOTVWTUVZBJ-UHFFFAOYSA-N
XLogP4.11
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(4-methylphenyl)sulfonyl-2-(2-methylpyrimidin-5-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-bromo-1-(4-methylphenyl)sulfonyl-2-(2-methylpyrimidin-5-yl)pyrrolo[2,3-b]pyridine (CID 177130136) is 5-bromo-1-(4-methylphenyl)sulfonyl-2-(2-methylpyrimidin-5-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-bromo-1-(4-methylphenyl)sulfonyl-2-(2-methylpyrimidin-5-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-bromo-1-(4-methylphenyl)sulfonyl-2-(2-methylpyrimidin-5-yl)pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2c(-c3cnc(C)nc3)cc3cc(Br)cnc32)cc1.
What is the InChIKey of 5-bromo-1-(4-methylphenyl)sulfonyl-2-(2-methylpyrimidin-5-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is XUWUOTVWTUVZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O2S/c1-12-3-5-17(6-4-12)27(25,26)24-18(15-9-21-13(2)22-10-15)8-14-7-16(20)11-23-19(14)24/h3-11H,1-2H3.
What are the key properties of 5-bromo-1-(4-methylphenyl)sulfonyl-2-(2-methylpyrimidin-5-yl)pyrrolo[2,3-b]pyridine?
5-bromo-1-(4-methylphenyl)sulfonyl-2-(2-methylpyrimidin-5-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 443.33 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(4-methylphenyl)sulfonyl-2-(2-methylpyrimidin-5-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 177130136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).