3-bromo-6-(difluoromethyl)-4-nitropyridine-2-sulfonyl chloride

C6H2BrClF2N2O4S — CID 131491229

IUPAC3-bromo-6-(difluoromethyl)-4-nitropyridine-2-sulfonyl chloride
SMILESO=[N+]([O-])c1cc(C(F)F)nc(S(=O)(=O)Cl)c1Br
InChIInChI=1S/C6H2BrClF2N2O4S/c7-4-3(12(13)14)1-2(5(9)10)11-6(4)17(8,15)16/h1,5H
InChIKeyZBNBRTNLQYHVPR-UHFFFAOYSA-N
MW351.51 g/mol
LogP2.62
Rot. Bonds3

About 3-bromo-6-(difluoromethyl)-4-nitropyridine-2-sulfonyl chloride

3-bromo-6-(difluoromethyl)-4-nitropyridine-2-sulfonyl chloride (PubChem CID 131491229) has the molecular formula C6H2BrClF2N2O4S and a molecular weight of 351.51 g/mol. Its IUPAC name is 3-bromo-6-(difluoromethyl)-4-nitropyridine-2-sulfonyl chloride.

Molecular Properties

Compound Name3-bromo-6-(difluoromethyl)-4-nitropyridine-2-sulfonyl chloride
PubChem CID131491229
Molecular FormulaC6H2BrClF2N2O4S
Molecular Weight351.51 g/mol
Exact Mass349.86
IUPAC Name3-bromo-6-(difluoromethyl)-4-nitropyridine-2-sulfonyl chloride
SMILESO=[N+]([O-])c1cc(C(F)F)nc(S(=O)(=O)Cl)c1Br
InChIInChI=1S/C6H2BrClF2N2O4S/c7-4-3(12(13)14)1-2(5(9)10)11-6(4)17(8,15)16/h1,5H
InChIKeyZBNBRTNLQYHVPR-UHFFFAOYSA-N
XLogP2.62
TPSA90.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.51
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-bromo-6-(difluoromethyl)-4-nitropyridine-2-sulfonyl chloride with MolForge

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

Launch Full Analysis

Related Compounds

3-chloro-6-(difluoromethyl)-4-nitropyridine-2-sulfonyl chloride
CID 131446537
4-amino-3-bromo-6-(difluoromethyl)pyridine-2-sulfonyl chloride
CID 118817000
3-bromo-6-(difluoromethyl)-2-iodo-4-nitropyridine
CID 130068192
6-bromo-5-(difluoromethyl)-3-nitropyridine-2-sulfonyl chloride
CID 131314333
5-bromo-6-(difluoromethyl)-3-nitropyridine-2-sulfonyl chloride
CID 131319660
3-bromo-6-(difluoromethyl)-4-nitro-2-(trifluoromethyl)pyridine
CID 134663698
4-cyano-6-(difluoromethyl)-3-nitropyridine-2-sulfonyl chloride
CID 118811093
3-(difluoromethyl)-6-iodo-4-nitropyridine-2-sulfonyl chloride
CID 131348243
6-(difluoromethyl)-3-methoxy-4-nitropyridine-2-sulfonamide
CID 133087549
2-chloro-6-(difluoromethyl)-4-nitropyridine-3-carbaldehyde
CID 118999855
3-chloro-6-(difluoromethyl)-2-iodo-4-nitropyridine
CID 130073075
6-(difluoromethyl)-2-fluoro-5-nitropyridine-3-sulfonyl chloride
CID 118809611

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-(difluoromethyl)-4-nitropyridine-2-sulfonyl chloride?
The IUPAC name of 3-bromo-6-(difluoromethyl)-4-nitropyridine-2-sulfonyl chloride (CID 131491229) is 3-bromo-6-(difluoromethyl)-4-nitropyridine-2-sulfonyl chloride.
What is the SMILES notation for 3-bromo-6-(difluoromethyl)-4-nitropyridine-2-sulfonyl chloride?
The canonical SMILES for 3-bromo-6-(difluoromethyl)-4-nitropyridine-2-sulfonyl chloride is O=[N+]([O-])c1cc(C(F)F)nc(S(=O)(=O)Cl)c1Br.
What is the InChIKey of 3-bromo-6-(difluoromethyl)-4-nitropyridine-2-sulfonyl chloride?
The InChIKey is ZBNBRTNLQYHVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2BrClF2N2O4S/c7-4-3(12(13)14)1-2(5(9)10)11-6(4)17(8,15)16/h1,5H.
What are the key properties of 3-bromo-6-(difluoromethyl)-4-nitropyridine-2-sulfonyl chloride?
3-bromo-6-(difluoromethyl)-4-nitropyridine-2-sulfonyl chloride has a molecular weight of 351.51 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-(difluoromethyl)-4-nitropyridine-2-sulfonyl chloride is sourced from PubChem (CID 131491229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).