1-(benzenesulfonyl)-6-chloropyrrolo[2,3-b]pyridine-5-carboxylic acid

C14H9ClN2O4S — CID 155342158

IUPAC1-(benzenesulfonyl)-6-chloropyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESO=C(O)c1cc2ccn(S(=O)(=O)c3ccccc3)c2nc1Cl
InChIInChI=1S/C14H9ClN2O4S/c15-12-11(14(18)19)8-9-6-7-17(13(9)16-12)22(20,21)10-4-2-1-3-5-10/h1-8H,(H,18,19)
InChIKeyPYKMOQMLMGEAIT-UHFFFAOYSA-N
MW336.76 g/mol
LogP2.62
Rot. Bonds3

About 1-(benzenesulfonyl)-6-chloropyrrolo[2,3-b]pyridine-5-carboxylic acid

1-(benzenesulfonyl)-6-chloropyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 155342158) has the molecular formula C14H9ClN2O4S and a molecular weight of 336.76 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-6-chloropyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-6-chloropyrrolo[2,3-b]pyridine-5-carboxylic acid
PubChem CID155342158
Molecular FormulaC14H9ClN2O4S
Molecular Weight336.76 g/mol
Exact Mass336.00
IUPAC Name1-(benzenesulfonyl)-6-chloropyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESO=C(O)c1cc2ccn(S(=O)(=O)c3ccccc3)c2nc1Cl
InChIInChI=1S/C14H9ClN2O4S/c15-12-11(14(18)19)8-9-6-7-17(13(9)16-12)22(20,21)10-4-2-1-3-5-10/h1-8H,(H,18,19)
InChIKeyPYKMOQMLMGEAIT-UHFFFAOYSA-N
XLogP2.62
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.76
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-6-chloropyrrolo[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 1-(benzenesulfonyl)-6-chloropyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 155342158) is 1-(benzenesulfonyl)-6-chloropyrrolo[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-6-chloropyrrolo[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 1-(benzenesulfonyl)-6-chloropyrrolo[2,3-b]pyridine-5-carboxylic acid is O=C(O)c1cc2ccn(S(=O)(=O)c3ccccc3)c2nc1Cl.
What is the InChIKey of 1-(benzenesulfonyl)-6-chloropyrrolo[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is PYKMOQMLMGEAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O4S/c15-12-11(14(18)19)8-9-6-7-17(13(9)16-12)22(20,21)10-4-2-1-3-5-10/h1-8H,(H,18,19).
What are the key properties of 1-(benzenesulfonyl)-6-chloropyrrolo[2,3-b]pyridine-5-carboxylic acid?
1-(benzenesulfonyl)-6-chloropyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 336.76 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-6-chloropyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 155342158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).