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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Related Compounds

6-chloro-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 169264396
6-chloro-1-phenylsulfanylpyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 155733063
[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-tert-butylcarbamic acid
CID 134279692
1-(benzenesulfonyl)indole;4-methylbenzene-1,3-dicarboxylic acid
CID 174496817
1-(benzenesulfonyl)-6-chloro-4-nitropyrrolo[2,3-b]pyridine
CID 121228690
1-(benzenesulfonyl)pyrrole-2-carboxylic acid
CID 83653929
1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridine
CID 18176436
1-(benzenesulfonyl)-7-chloro-5-fluoro-4-methylindole-3-carboxylic acid
CID 59596745
tert-butyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylate
CID 138973947
1-(benzenesulfonyl)indole-6-carbaldehyde
CID 10731848
1-(benzenesulfonyl)-4-chloro-5-phenylpyrrolo[2,3-b]pyridine
CID 68762479
(4R)-4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-6-yl]pentane-2-sulfinamide
CID 164821400

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).