5-amino-4-bromo-N-(4,6-dimethylpyrimidin-2-yl)-2-fluorobenzenesulfonamide

C12H12BrFN4O2S — CID 116529549

IUPAC5-amino-4-bromo-N-(4,6-dimethylpyrimidin-2-yl)-2-fluorobenzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2cc(N)c(Br)cc2F)n1
InChIInChI=1S/C12H12BrFN4O2S/c1-6-3-7(2)17-12(16-6)18-21(19,20)11-5-10(15)8(13)4-9(11)14/h3-5H,15H2,1-2H3,(H,16,17,18)
InChIKeyJUEMFMWCCKGBLZ-UHFFFAOYSA-N
MW375.22 g/mol
LogP2.38
Rot. Bonds3

About 5-amino-4-bromo-N-(4,6-dimethylpyrimidin-2-yl)-2-fluorobenzenesulfonamide

5-amino-4-bromo-N-(4,6-dimethylpyrimidin-2-yl)-2-fluorobenzenesulfonamide (PubChem CID 116529549) has the molecular formula C12H12BrFN4O2S and a molecular weight of 375.22 g/mol. Its IUPAC name is 5-amino-4-bromo-N-(4,6-dimethylpyrimidin-2-yl)-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-N-(4,6-dimethylpyrimidin-2-yl)-2-fluorobenzenesulfonamide
PubChem CID116529549
Molecular FormulaC12H12BrFN4O2S
Molecular Weight375.22 g/mol
Exact Mass373.98
IUPAC Name5-amino-4-bromo-N-(4,6-dimethylpyrimidin-2-yl)-2-fluorobenzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2cc(N)c(Br)cc2F)n1
InChIInChI=1S/C12H12BrFN4O2S/c1-6-3-7(2)17-12(16-6)18-21(19,20)11-5-10(15)8(13)4-9(11)14/h3-5H,15H2,1-2H3,(H,16,17,18)
InChIKeyJUEMFMWCCKGBLZ-UHFFFAOYSA-N
XLogP2.38
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-N-(4,6-dimethylpyrimidin-2-yl)-3-fluoro-2-methylbenzenesulfonamide
CID 79898902
5-amino-4-bromo-N-(4-ethylphenyl)-2-fluorobenzenesulfonamide
CID 116529396
5-amino-4-bromo-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 116812605
3-amino-5-chloro-N-(4,6-dimethylpyrimidin-2-yl)-2-fluorobenzenesulfonamide
CID 103050411
5-amino-4-bromo-2-fluoro-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 116529842
5-amino-4-bromo-N-(3-bromo-2-pyridinyl)-2-fluorobenzenesulfonamide
CID 116530437
5-amino-4-bromo-2-fluoro-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide
CID 106413590
5-amino-4-bromo-2-fluoro-N-pyridin-3-ylbenzenesulfonamide
CID 116529293
5-amino-4-bromo-N-(2-bromoprop-2-enyl)-2-fluorobenzenesulfonamide
CID 116530612
5-amino-4-bromo-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 116530284
5-amino-4-bromo-2-fluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 104889698
5-amino-4-bromo-2-fluoro-N-[(3-methyl-2-pyridinyl)methyl]benzenesulfonamide
CID 116530328

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-N-(4,6-dimethylpyrimidin-2-yl)-2-fluorobenzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-N-(4,6-dimethylpyrimidin-2-yl)-2-fluorobenzenesulfonamide (CID 116529549) is 5-amino-4-bromo-N-(4,6-dimethylpyrimidin-2-yl)-2-fluorobenzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-N-(4,6-dimethylpyrimidin-2-yl)-2-fluorobenzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-N-(4,6-dimethylpyrimidin-2-yl)-2-fluorobenzenesulfonamide is Cc1cc(C)nc(NS(=O)(=O)c2cc(N)c(Br)cc2F)n1.
What is the InChIKey of 5-amino-4-bromo-N-(4,6-dimethylpyrimidin-2-yl)-2-fluorobenzenesulfonamide?
The InChIKey is JUEMFMWCCKGBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN4O2S/c1-6-3-7(2)17-12(16-6)18-21(19,20)11-5-10(15)8(13)4-9(11)14/h3-5H,15H2,1-2H3,(H,16,17,18).
What are the key properties of 5-amino-4-bromo-N-(4,6-dimethylpyrimidin-2-yl)-2-fluorobenzenesulfonamide?
5-amino-4-bromo-N-(4,6-dimethylpyrimidin-2-yl)-2-fluorobenzenesulfonamide has a molecular weight of 375.22 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-N-(4,6-dimethylpyrimidin-2-yl)-2-fluorobenzenesulfonamide is sourced from PubChem (CID 116529549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).