[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid

C14H13BN2O4S — CID 57416458

IUPAC[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid
SMILESCc1cc2c(B(O)O)ccnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H13BN2O4S/c1-10-9-12-13(15(18)19)7-8-16-14(12)17(10)22(20,21)11-5-3-2-4-6-11/h2-9,18-19H,1H3
InChIKeyBAPSFUIWXDEGJT-UHFFFAOYSA-N
MW316.15 g/mol
LogP0.26
Rot. Bonds3

About [1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid

[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid (PubChem CID 57416458) has the molecular formula C14H13BN2O4S and a molecular weight of 316.15 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid.

Molecular Properties

Compound Name[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid
PubChem CID57416458
Molecular FormulaC14H13BN2O4S
Molecular Weight316.15 g/mol
Exact Mass316.07
IUPAC Name[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid
SMILESCc1cc2c(B(O)O)ccnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H13BN2O4S/c1-10-9-12-13(15(18)19)7-8-16-14(12)17(10)22(20,21)11-5-3-2-4-6-11/h2-9,18-19H,1H3
InChIKeyBAPSFUIWXDEGJT-UHFFFAOYSA-N
XLogP0.26
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid?
The IUPAC name of [1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid (CID 57416458) is [1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid.
What is the SMILES notation for [1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid?
The canonical SMILES for [1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid is Cc1cc2c(B(O)O)ccnc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of [1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid?
The InChIKey is BAPSFUIWXDEGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BN2O4S/c1-10-9-12-13(15(18)19)7-8-16-14(12)17(10)22(20,21)11-5-3-2-4-6-11/h2-9,18-19H,1H3.
What are the key properties of [1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid?
[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid has a molecular weight of 316.15 g/mol, XLogP of 0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid is sourced from PubChem (CID 57416458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).