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

C24H19BrN4O4S2 — CID 59700039

IUPAC5-bromo-1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2nccc2-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(Br)cc23)cc1
InChIInChI=1S/C24H19BrN4O4S2/c1-16-3-7-19(8-4-16)34(30,31)28-15-22(21-13-18(25)14-26-24(21)28)23-11-12-27-29(23)35(32,33)20-9-5-17(2)6-10-20/h3-15H,1-2H3
InChIKeyZOBQOFZYKVFQDQ-UHFFFAOYSA-N
MW571.48 g/mol
LogP4.75
Rot. Bonds5

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

5-bromo-1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]pyrrolo[2,3-b]pyridine (PubChem CID 59700039) has the molecular formula C24H19BrN4O4S2 and a molecular weight of 571.48 g/mol. Its IUPAC name is 5-bromo-1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-bromo-1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]pyrrolo[2,3-b]pyridine
PubChem CID59700039
Molecular FormulaC24H19BrN4O4S2
Molecular Weight571.48 g/mol
Exact Mass570.00
IUPAC Name5-bromo-1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2nccc2-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(Br)cc23)cc1
InChIInChI=1S/C24H19BrN4O4S2/c1-16-3-7-19(8-4-16)34(30,31)28-15-22(21-13-18(25)14-26-24(21)28)23-11-12-27-29(23)35(32,33)20-9-5-17(2)6-10-20/h3-15H,1-2H3
InChIKeyZOBQOFZYKVFQDQ-UHFFFAOYSA-N
XLogP4.75
TPSA103.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.48
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-bromo-1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]pyrrolo[2,3-b]pyridine (CID 59700039) is 5-bromo-1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-bromo-1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-bromo-1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2nccc2-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(Br)cc23)cc1.
What is the InChIKey of 5-bromo-1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]pyrrolo[2,3-b]pyridine?
The InChIKey is ZOBQOFZYKVFQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN4O4S2/c1-16-3-7-19(8-4-16)34(30,31)28-15-22(21-13-18(25)14-26-24(21)28)23-11-12-27-29(23)35(32,33)20-9-5-17(2)6-10-20/h3-15H,1-2H3.
What are the key properties of 5-bromo-1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]pyrrolo[2,3-b]pyridine?
5-bromo-1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]pyrrolo[2,3-b]pyridine has a molecular weight of 571.48 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59700039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).