1-(benzenesulfonyl)-6-chloro-4-nitropyrrolo[2,3-b]pyridine

C13H8ClN3O4S — CID 121228690

IUPAC1-(benzenesulfonyl)-6-chloro-4-nitropyrrolo[2,3-b]pyridine
SMILESO=[N+]([O-])c1cc(Cl)nc2c1ccn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H8ClN3O4S/c14-12-8-11(17(18)19)10-6-7-16(13(10)15-12)22(20,21)9-4-2-1-3-5-9/h1-8H
InChIKeyIUUOWBWOXCGPER-UHFFFAOYSA-N
MW337.74 g/mol
LogP2.83
Rot. Bonds3

About 1-(benzenesulfonyl)-6-chloro-4-nitropyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-6-chloro-4-nitropyrrolo[2,3-b]pyridine (PubChem CID 121228690) has the molecular formula C13H8ClN3O4S and a molecular weight of 337.74 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-6-chloro-4-nitropyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-6-chloro-4-nitropyrrolo[2,3-b]pyridine
PubChem CID121228690
Molecular FormulaC13H8ClN3O4S
Molecular Weight337.74 g/mol
Exact Mass336.99
IUPAC Name1-(benzenesulfonyl)-6-chloro-4-nitropyrrolo[2,3-b]pyridine
SMILESO=[N+]([O-])c1cc(Cl)nc2c1ccn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H8ClN3O4S/c14-12-8-11(17(18)19)10-6-7-16(13(10)15-12)22(20,21)9-4-2-1-3-5-9/h1-8H
InChIKeyIUUOWBWOXCGPER-UHFFFAOYSA-N
XLogP2.83
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.74
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(benzenesulfonyl)-6-chloro-4-nitropyrrolo[2,3-b]pyridine 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)-6-chloro-4-nitropyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-6-chloro-4-nitropyrrolo[2,3-b]pyridine (CID 121228690) is 1-(benzenesulfonyl)-6-chloro-4-nitropyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-6-chloro-4-nitropyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-6-chloro-4-nitropyrrolo[2,3-b]pyridine is O=[N+]([O-])c1cc(Cl)nc2c1ccn2S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-6-chloro-4-nitropyrrolo[2,3-b]pyridine?
The InChIKey is IUUOWBWOXCGPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O4S/c14-12-8-11(17(18)19)10-6-7-16(13(10)15-12)22(20,21)9-4-2-1-3-5-9/h1-8H.
What are the key properties of 1-(benzenesulfonyl)-6-chloro-4-nitropyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-6-chloro-4-nitropyrrolo[2,3-b]pyridine has a molecular weight of 337.74 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-6-chloro-4-nitropyrrolo[2,3-b]pyridine is sourced from PubChem (CID 121228690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).