4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-amine

C19H15BrN4O2S — CID 44527045

IUPAC4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-amine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccnc(N)c3)c3cc(Br)cnc32)cc1
InChIInChI=1S/C19H15BrN4O2S/c1-12-2-4-15(5-3-12)27(25,26)24-11-17(13-6-7-22-18(21)8-13)16-9-14(20)10-23-19(16)24/h2-11H,1H3,(H2,21,22)
InChIKeyJJDHPDREIXSEEH-UHFFFAOYSA-N
MW443.33 g/mol
LogP3.99
Rot. Bonds3

About 4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-amine

4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-amine (PubChem CID 44527045) has the molecular formula C19H15BrN4O2S and a molecular weight of 443.33 g/mol. Its IUPAC name is 4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-amine.

Molecular Properties

Compound Name4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-amine
PubChem CID44527045
Molecular FormulaC19H15BrN4O2S
Molecular Weight443.33 g/mol
Exact Mass442.01
IUPAC Name4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-amine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccnc(N)c3)c3cc(Br)cnc32)cc1
InChIInChI=1S/C19H15BrN4O2S/c1-12-2-4-15(5-3-12)27(25,26)24-11-17(13-6-7-22-18(21)8-13)16-9-14(20)10-23-19(16)24/h2-11H,1H3,(H2,21,22)
InChIKeyJJDHPDREIXSEEH-UHFFFAOYSA-N
XLogP3.99
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-amine?
The IUPAC name of 4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-amine (CID 44527045) is 4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-amine.
What is the SMILES notation for 4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-amine?
The canonical SMILES for 4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-amine is Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(N)c3)c3cc(Br)cnc32)cc1.
What is the InChIKey of 4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-amine?
The InChIKey is JJDHPDREIXSEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O2S/c1-12-2-4-15(5-3-12)27(25,26)24-11-17(13-6-7-22-18(21)8-13)16-9-14(20)10-23-19(16)24/h2-11H,1H3,(H2,21,22).
What are the key properties of 4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-amine?
4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-amine has a molecular weight of 443.33 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-amine is sourced from PubChem (CID 44527045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).