5-bromo-4-chloro-1-(4-methylphenyl)sulfonyl-2-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine

C20H15BrClN3O2S — CID 177130203

IUPAC5-bromo-4-chloro-1-(4-methylphenyl)sulfonyl-2-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccc(C)nc3)cc3c(Cl)c(Br)cnc32)cc1
InChIInChI=1S/C20H15BrClN3O2S/c1-12-3-7-15(8-4-12)28(26,27)25-18(14-6-5-13(2)23-10-14)9-16-19(22)17(21)11-24-20(16)25/h3-11H,1-2H3
InChIKeyAJIPTKWMTOMCFW-UHFFFAOYSA-N
MW476.78 g/mol
LogP5.37
Rot. Bonds3

About 5-bromo-4-chloro-1-(4-methylphenyl)sulfonyl-2-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine

5-bromo-4-chloro-1-(4-methylphenyl)sulfonyl-2-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine (PubChem CID 177130203) has the molecular formula C20H15BrClN3O2S and a molecular weight of 476.78 g/mol. Its IUPAC name is 5-bromo-4-chloro-1-(4-methylphenyl)sulfonyl-2-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-bromo-4-chloro-1-(4-methylphenyl)sulfonyl-2-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine
PubChem CID177130203
Molecular FormulaC20H15BrClN3O2S
Molecular Weight476.78 g/mol
Exact Mass474.98
IUPAC Name5-bromo-4-chloro-1-(4-methylphenyl)sulfonyl-2-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccc(C)nc3)cc3c(Cl)c(Br)cnc32)cc1
InChIInChI=1S/C20H15BrClN3O2S/c1-12-3-7-15(8-4-12)28(26,27)25-18(14-6-5-13(2)23-10-14)9-16-19(22)17(21)11-24-20(16)25/h3-11H,1-2H3
InChIKeyAJIPTKWMTOMCFW-UHFFFAOYSA-N
XLogP5.37
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.78
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-(4-formylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
CID 90054272
5-bromo-1-(4-methylphenyl)sulfonyl-2-(2-methylpyrimidin-5-yl)pyrrolo[2,3-b]pyridine
CID 177130136
4-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 171614899
4-chloro-2-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
CID 171614747
4-chloro-2-[1-(3-hydroxypropyl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
CID 171614716
4-[4-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine
CID 118537751
2-bromo-6-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine
CID 58557085
3-methyl-10-(4-methylphenyl)sulfonyl-11-quinoxalin-6-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 67362613
5-bromo-2-(5-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 177130215
4-chloro-2-(5-fluoro-1H-pyrazol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 164572996
5-bromo-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
CID 130398357
5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-amine
CID 67078609

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-1-(4-methylphenyl)sulfonyl-2-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-bromo-4-chloro-1-(4-methylphenyl)sulfonyl-2-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine (CID 177130203) is 5-bromo-4-chloro-1-(4-methylphenyl)sulfonyl-2-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-bromo-4-chloro-1-(4-methylphenyl)sulfonyl-2-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-bromo-4-chloro-1-(4-methylphenyl)sulfonyl-2-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2c(-c3ccc(C)nc3)cc3c(Cl)c(Br)cnc32)cc1.
What is the InChIKey of 5-bromo-4-chloro-1-(4-methylphenyl)sulfonyl-2-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine?
The InChIKey is AJIPTKWMTOMCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrClN3O2S/c1-12-3-7-15(8-4-12)28(26,27)25-18(14-6-5-13(2)23-10-14)9-16-19(22)17(21)11-24-20(16)25/h3-11H,1-2H3.
What are the key properties of 5-bromo-4-chloro-1-(4-methylphenyl)sulfonyl-2-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine?
5-bromo-4-chloro-1-(4-methylphenyl)sulfonyl-2-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine has a molecular weight of 476.78 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-1-(4-methylphenyl)sulfonyl-2-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 177130203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).