3-(Phenylsulfonyl)-1H-pyrrolo(2,3-b)pyridine

C13H10N2O2S — CID 22028181

IUPAC3-(benzenesulfonyl)-1H-pyrrolo[2,3-b]pyridine
SMILESC1=CC=C(C=C1)S(=O)(=O)C2=CNC3=C2C=CC=N3
InChIInChI=1S/C13H10N2O2S/c16-18(17,10-5-2-1-3-6-10)12-9-15-13-11(12)7-4-8-14-13/h1-9H,(H,14,15)
InChIKeyXIVJYIWQYBHEBJ-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.10
Rot. Bonds2

About 3-(Phenylsulfonyl)-1H-pyrrolo(2,3-b)pyridine

3-(Phenylsulfonyl)-1H-pyrrolo(2,3-b)pyridine (PubChem CID 22028181) has the molecular formula C13H10N2O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(Phenylsulfonyl)-1H-pyrrolo(2,3-b)pyridine
PubChem CID22028181
Molecular FormulaC13H10N2O2S
Molecular Weight258.30 g/mol
Exact Mass258.05
IUPAC Name3-(benzenesulfonyl)-1H-pyrrolo[2,3-b]pyridine
SMILESC1=CC=C(C=C1)S(=O)(=O)C2=CNC3=C2C=CC=N3
InChIInChI=1S/C13H10N2O2S/c16-18(17,10-5-2-1-3-6-10)12-9-15-13-11(12)7-4-8-14-13/h1-9H,(H,14,15)
InChIKeyXIVJYIWQYBHEBJ-UHFFFAOYSA-N
XLogP2.10
TPSA71.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity384

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(Phenylsulfonyl)-1H-pyrrolo(2,3-b)pyridine?
The IUPAC name of 3-(Phenylsulfonyl)-1H-pyrrolo(2,3-b)pyridine (CID 22028181) is 3-(benzenesulfonyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(Phenylsulfonyl)-1H-pyrrolo(2,3-b)pyridine?
The canonical SMILES for 3-(Phenylsulfonyl)-1H-pyrrolo(2,3-b)pyridine is C1=CC=C(C=C1)S(=O)(=O)C2=CNC3=C2C=CC=N3.
What is the InChIKey of 3-(Phenylsulfonyl)-1H-pyrrolo(2,3-b)pyridine?
The InChIKey is XIVJYIWQYBHEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S/c16-18(17,10-5-2-1-3-6-10)12-9-15-13-11(12)7-4-8-14-13/h1-9H,(H,14,15).
What are the key properties of 3-(Phenylsulfonyl)-1H-pyrrolo(2,3-b)pyridine?
3-(Phenylsulfonyl)-1H-pyrrolo(2,3-b)pyridine has a molecular weight of 258.30 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(Phenylsulfonyl)-1H-pyrrolo(2,3-b)pyridine is sourced from PubChem (CID 22028181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).