5-bromo-4-chloro-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

C14H9BrClIN2O2S — CID 135358704

IUPAC5-bromo-4-chloro-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2c(I)cc3c(Cl)c(Br)cnc32)cc1
InChIInChI=1S/C14H9BrClIN2O2S/c1-8-2-4-9(5-3-8)22(20,21)19-12(17)6-10-13(16)11(15)7-18-14(10)19/h2-7H,1H3
InChIKeyIQZRZWGILCFBLP-UHFFFAOYSA-N
MW511.57 g/mol
LogP4.60
Rot. Bonds2

About 5-bromo-4-chloro-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

5-bromo-4-chloro-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 135358704) has the molecular formula C14H9BrClIN2O2S and a molecular weight of 511.57 g/mol. Its IUPAC name is 5-bromo-4-chloro-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-bromo-4-chloro-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
PubChem CID135358704
Molecular FormulaC14H9BrClIN2O2S
Molecular Weight511.57 g/mol
Exact Mass509.83
IUPAC Name5-bromo-4-chloro-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2c(I)cc3c(Cl)c(Br)cnc32)cc1
InChIInChI=1S/C14H9BrClIN2O2S/c1-8-2-4-9(5-3-8)22(20,21)19-12(17)6-10-13(16)11(15)7-18-14(10)19/h2-7H,1H3
InChIKeyIQZRZWGILCFBLP-UHFFFAOYSA-N
XLogP4.60
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.57
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 5-bromo-4-chloro-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 135358704) is 5-bromo-4-chloro-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-bromo-4-chloro-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-bromo-4-chloro-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2c(I)cc3c(Cl)c(Br)cnc32)cc1.
What is the InChIKey of 5-bromo-4-chloro-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is IQZRZWGILCFBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClIN2O2S/c1-8-2-4-9(5-3-8)22(20,21)19-12(17)6-10-13(16)11(15)7-18-14(10)19/h2-7H,1H3.
What are the key properties of 5-bromo-4-chloro-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
5-bromo-4-chloro-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 511.57 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 135358704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).