1-(benzenesulfonyl)-5-bromo-2-iodo-4-methylpyrrolo[2,3-b]pyridine

C14H10BrIN2O2S — CID 121228709

IUPAC1-(benzenesulfonyl)-5-bromo-2-iodo-4-methylpyrrolo[2,3-b]pyridine
SMILESCc1c(Br)cnc2c1cc(I)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H10BrIN2O2S/c1-9-11-7-13(16)18(14(11)17-8-12(9)15)21(19,20)10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyPZXWDPYHLFKHOV-UHFFFAOYSA-N
MW477.12 g/mol
LogP3.95
Rot. Bonds2

About 1-(benzenesulfonyl)-5-bromo-2-iodo-4-methylpyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-5-bromo-2-iodo-4-methylpyrrolo[2,3-b]pyridine (PubChem CID 121228709) has the molecular formula C14H10BrIN2O2S and a molecular weight of 477.12 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-bromo-2-iodo-4-methylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-bromo-2-iodo-4-methylpyrrolo[2,3-b]pyridine
PubChem CID121228709
Molecular FormulaC14H10BrIN2O2S
Molecular Weight477.12 g/mol
Exact Mass475.87
IUPAC Name1-(benzenesulfonyl)-5-bromo-2-iodo-4-methylpyrrolo[2,3-b]pyridine
SMILESCc1c(Br)cnc2c1cc(I)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H10BrIN2O2S/c1-9-11-7-13(16)18(14(11)17-8-12(9)15)21(19,20)10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyPZXWDPYHLFKHOV-UHFFFAOYSA-N
XLogP3.95
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.12
LogP ≤ 53.95
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 1-(benzenesulfonyl)-5-bromo-2-iodo-4-methylpyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-bromo-2-iodo-4-methylpyrrolo[2,3-b]pyridine (CID 121228709) is 1-(benzenesulfonyl)-5-bromo-2-iodo-4-methylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-bromo-2-iodo-4-methylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-bromo-2-iodo-4-methylpyrrolo[2,3-b]pyridine is Cc1c(Br)cnc2c1cc(I)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-5-bromo-2-iodo-4-methylpyrrolo[2,3-b]pyridine?
The InChIKey is PZXWDPYHLFKHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrIN2O2S/c1-9-11-7-13(16)18(14(11)17-8-12(9)15)21(19,20)10-5-3-2-4-6-10/h2-8H,1H3.
What are the key properties of 1-(benzenesulfonyl)-5-bromo-2-iodo-4-methylpyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-bromo-2-iodo-4-methylpyrrolo[2,3-b]pyridine has a molecular weight of 477.12 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-bromo-2-iodo-4-methylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 121228709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).