N-(6-bromo-2-pyridinyl)-4-cyano-N,2-dimethylbenzenesulfonamide

C14H12BrN3O2S — CID 91648661

IUPACN-(6-bromo-2-pyridinyl)-4-cyano-N,2-dimethylbenzenesulfonamide
SMILESCc1cc(C#N)ccc1S(=O)(=O)N(C)c1cccc(Br)n1
InChIInChI=1S/C14H12BrN3O2S/c1-10-8-11(9-16)6-7-12(10)21(19,20)18(2)14-5-3-4-13(15)17-14/h3-8H,1-2H3
InChIKeyXNAUCCNIRFYHJK-UHFFFAOYSA-N
MW366.24 g/mol
LogP2.85
Rot. Bonds3

About N-(6-bromo-2-pyridinyl)-4-cyano-N,2-dimethylbenzenesulfonamide

N-(6-bromo-2-pyridinyl)-4-cyano-N,2-dimethylbenzenesulfonamide (PubChem CID 91648661) has the molecular formula C14H12BrN3O2S and a molecular weight of 366.24 g/mol. Its IUPAC name is N-(6-bromo-2-pyridinyl)-4-cyano-N,2-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(6-bromo-2-pyridinyl)-4-cyano-N,2-dimethylbenzenesulfonamide
PubChem CID91648661
Molecular FormulaC14H12BrN3O2S
Molecular Weight366.24 g/mol
Exact Mass364.98
IUPAC NameN-(6-bromo-2-pyridinyl)-4-cyano-N,2-dimethylbenzenesulfonamide
SMILESCc1cc(C#N)ccc1S(=O)(=O)N(C)c1cccc(Br)n1
InChIInChI=1S/C14H12BrN3O2S/c1-10-8-11(9-16)6-7-12(10)21(19,20)18(2)14-5-3-4-13(15)17-14/h3-8H,1-2H3
InChIKeyXNAUCCNIRFYHJK-UHFFFAOYSA-N
XLogP2.85
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(6-bromo-2-pyridinyl)-4-cyano-N,2-dimethylbenzenesulfonamide with MolForge

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Related Compounds

4-cyano-N,N,2-trimethylbenzenesulfonamide
CID 103688766
N-(6-bromo-2-methyl-3-pyridinyl)-4-cyano-2-methylbenzenesulfonamide
CID 103907908
4-cyano-N-(2-hydroxyethyl)-N,2-dimethylbenzenesulfonamide
CID 103833705
4-cyano-N,2-dimethyl-N-pentylbenzenesulfonamide
CID 106997235
N-(3-aminopropyl)-4-cyano-N,2-dimethylbenzenesulfonamide
CID 103829032
N-(4-aminocyclohexyl)-4-cyano-N,2-dimethylbenzenesulfonamide
CID 103829061
4-cyano-N,2-dimethyl-N-(oxan-4-yl)benzenesulfonamide
CID 103717226
5-cyano-N,2-dimethyl-N-pyridin-4-ylbenzenesulfonamide
CID 106935750
4-cyano-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106997278
4-cyano-N-ethyl-2-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 106997233
N-(2-bromo-3-chlorophenyl)-4-cyano-2-methylbenzenesulfonamide
CID 103522055
2-chloro-4-cyano-N-(2-fluorophenyl)-N-methylbenzenesulfonamide
CID 103988558

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2-pyridinyl)-4-cyano-N,2-dimethylbenzenesulfonamide?
The IUPAC name of N-(6-bromo-2-pyridinyl)-4-cyano-N,2-dimethylbenzenesulfonamide (CID 91648661) is N-(6-bromo-2-pyridinyl)-4-cyano-N,2-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(6-bromo-2-pyridinyl)-4-cyano-N,2-dimethylbenzenesulfonamide?
The canonical SMILES for N-(6-bromo-2-pyridinyl)-4-cyano-N,2-dimethylbenzenesulfonamide is Cc1cc(C#N)ccc1S(=O)(=O)N(C)c1cccc(Br)n1.
What is the InChIKey of N-(6-bromo-2-pyridinyl)-4-cyano-N,2-dimethylbenzenesulfonamide?
The InChIKey is XNAUCCNIRFYHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O2S/c1-10-8-11(9-16)6-7-12(10)21(19,20)18(2)14-5-3-4-13(15)17-14/h3-8H,1-2H3.
What are the key properties of N-(6-bromo-2-pyridinyl)-4-cyano-N,2-dimethylbenzenesulfonamide?
N-(6-bromo-2-pyridinyl)-4-cyano-N,2-dimethylbenzenesulfonamide has a molecular weight of 366.24 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2-pyridinyl)-4-cyano-N,2-dimethylbenzenesulfonamide is sourced from PubChem (CID 91648661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).