N-(6-bromo-2-pyridinyl)-4-cyano-3-methylbenzenesulfonamide

C13H10BrN3O2S — CID 106920444

IUPACN-(6-bromo-2-pyridinyl)-4-cyano-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2cccc(Br)n2)ccc1C#N
InChIInChI=1S/C13H10BrN3O2S/c1-9-7-11(6-5-10(9)8-15)20(18,19)17-13-4-2-3-12(14)16-13/h2-7H,1H3,(H,16,17)
InChIKeyAXCSTVXCJBVTJC-UHFFFAOYSA-N
MW352.21 g/mol
LogP2.83
Rot. Bonds3

About N-(6-bromo-2-pyridinyl)-4-cyano-3-methylbenzenesulfonamide

N-(6-bromo-2-pyridinyl)-4-cyano-3-methylbenzenesulfonamide (PubChem CID 106920444) has the molecular formula C13H10BrN3O2S and a molecular weight of 352.21 g/mol. Its IUPAC name is N-(6-bromo-2-pyridinyl)-4-cyano-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(6-bromo-2-pyridinyl)-4-cyano-3-methylbenzenesulfonamide
PubChem CID106920444
Molecular FormulaC13H10BrN3O2S
Molecular Weight352.21 g/mol
Exact Mass350.97
IUPAC NameN-(6-bromo-2-pyridinyl)-4-cyano-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2cccc(Br)n2)ccc1C#N
InChIInChI=1S/C13H10BrN3O2S/c1-9-7-11(6-5-10(9)8-15)20(18,19)17-13-4-2-3-12(14)16-13/h2-7H,1H3,(H,16,17)
InChIKeyAXCSTVXCJBVTJC-UHFFFAOYSA-N
XLogP2.83
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-bromo-2-methylphenyl)-4-cyano-3-methylbenzenesulfonamide
CID 106831795
N-(6-bromo-2-pyridinyl)-4-nitrobenzenesulfonamide
CID 43520632
N-(5-amino-2-pyridinyl)-4-cyano-3-methylbenzenesulfonamide
CID 106918913
4-cyano-N,3-dimethylbenzenesulfonamide
CID 106832880
4-cyano-N-(2-iodophenyl)-3-methylbenzenesulfonamide
CID 106831745
N-(4-bromo-2-chlorophenyl)-4-cyano-3-methylbenzenesulfonamide
CID 106831780
4-cyano-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbenzenesulfonamide
CID 106919743
N-(6-fluoro-2-pyridinyl)-3,4-dimethylbenzenesulfonamide
CID 104821551
4-cyano-N-(4-cyano-1H-pyrazol-5-yl)-3-methylbenzenesulfonamide
CID 106919695
4-cyano-N-(3,4-dichlorophenyl)-3-methylbenzenesulfonamide
CID 106919707
N-(6-bromo-2-pyridinyl)-1-(2-cyanophenyl)methanesulfonamide
CID 43520677
4-cyano-N-(3-hydroxy-2-pyridinyl)-3-methylbenzenesulfonamide
CID 106920464

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2-pyridinyl)-4-cyano-3-methylbenzenesulfonamide?
The IUPAC name of N-(6-bromo-2-pyridinyl)-4-cyano-3-methylbenzenesulfonamide (CID 106920444) is N-(6-bromo-2-pyridinyl)-4-cyano-3-methylbenzenesulfonamide.
What is the SMILES notation for N-(6-bromo-2-pyridinyl)-4-cyano-3-methylbenzenesulfonamide?
The canonical SMILES for N-(6-bromo-2-pyridinyl)-4-cyano-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)Nc2cccc(Br)n2)ccc1C#N.
What is the InChIKey of N-(6-bromo-2-pyridinyl)-4-cyano-3-methylbenzenesulfonamide?
The InChIKey is AXCSTVXCJBVTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O2S/c1-9-7-11(6-5-10(9)8-15)20(18,19)17-13-4-2-3-12(14)16-13/h2-7H,1H3,(H,16,17).
What are the key properties of N-(6-bromo-2-pyridinyl)-4-cyano-3-methylbenzenesulfonamide?
N-(6-bromo-2-pyridinyl)-4-cyano-3-methylbenzenesulfonamide has a molecular weight of 352.21 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2-pyridinyl)-4-cyano-3-methylbenzenesulfonamide is sourced from PubChem (CID 106920444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).