2-bromo-N-(2,2-dimethyloxan-4-yl)-4-fluorobenzenesulfonamide

C13H17BrFNO3S — CID 115563559

IUPAC2-bromo-N-(2,2-dimethyloxan-4-yl)-4-fluorobenzenesulfonamide
SMILESCC1(C)CC(NS(=O)(=O)c2ccc(F)cc2Br)CCO1
InChIInChI=1S/C13H17BrFNO3S/c1-13(2)8-10(5-6-19-13)16-20(17,18)12-4-3-9(15)7-11(12)14/h3-4,7,10,16H,5-6,8H2,1-2H3
InChIKeyBAOOZVIVFLQFLJ-UHFFFAOYSA-N
MW366.25 g/mol
LogP2.82
Rot. Bonds3

About 2-bromo-N-(2,2-dimethyloxan-4-yl)-4-fluorobenzenesulfonamide

2-bromo-N-(2,2-dimethyloxan-4-yl)-4-fluorobenzenesulfonamide (PubChem CID 115563559) has the molecular formula C13H17BrFNO3S and a molecular weight of 366.25 g/mol. Its IUPAC name is 2-bromo-N-(2,2-dimethyloxan-4-yl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(2,2-dimethyloxan-4-yl)-4-fluorobenzenesulfonamide
PubChem CID115563559
Molecular FormulaC13H17BrFNO3S
Molecular Weight366.25 g/mol
Exact Mass365.01
IUPAC Name2-bromo-N-(2,2-dimethyloxan-4-yl)-4-fluorobenzenesulfonamide
SMILESCC1(C)CC(NS(=O)(=O)c2ccc(F)cc2Br)CCO1
InChIInChI=1S/C13H17BrFNO3S/c1-13(2)8-10(5-6-19-13)16-20(17,18)12-4-3-9(15)7-11(12)14/h3-4,7,10,16H,5-6,8H2,1-2H3
InChIKeyBAOOZVIVFLQFLJ-UHFFFAOYSA-N
XLogP2.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.25
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-5-bromo-N-(2,2-dimethyloxan-4-yl)-4-fluorobenzenesulfonamide
CID 106491998
2-bromo-4-fluoro-N-(oxolan-3-yl)benzenesulfonamide
CID 80713106
5-amino-N-(2,2-dimethyloxan-4-yl)-2,4-difluorobenzenesulfonamide
CID 83034972
2-bromo-4-fluoro-N-(3-methylcyclobutyl)benzenesulfonamide
CID 115672165
4-(aminomethyl)-N-(2,2-dimethyloxan-4-yl)-2-methylbenzenesulfonamide
CID 106997091
2-bromo-4-fluoro-N-(3-methylcyclohexyl)benzenesulfonamide
CID 47257511
N-(2,2-dimethyloxan-4-yl)-2-(methylamino)benzenesulfonamide
CID 83040379
4-amino-N-(2,2-dimethyloxan-4-yl)-3-methylbenzenesulfonamide
CID 83026925
5-amino-N-(2,2-dimethyloxan-4-yl)-2,3-dimethylbenzenesulfonamide
CID 83034968
N-(2,2-dimethyloxan-4-yl)-3-fluoropyridine-2-sulfonamide
CID 103300360
N-(2,2-dimethyloxan-4-yl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 115563568
2-bromo-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]benzenesulfonamide
CID 104953223

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,2-dimethyloxan-4-yl)-4-fluorobenzenesulfonamide?
The IUPAC name of 2-bromo-N-(2,2-dimethyloxan-4-yl)-4-fluorobenzenesulfonamide (CID 115563559) is 2-bromo-N-(2,2-dimethyloxan-4-yl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(2,2-dimethyloxan-4-yl)-4-fluorobenzenesulfonamide?
The canonical SMILES for 2-bromo-N-(2,2-dimethyloxan-4-yl)-4-fluorobenzenesulfonamide is CC1(C)CC(NS(=O)(=O)c2ccc(F)cc2Br)CCO1.
What is the InChIKey of 2-bromo-N-(2,2-dimethyloxan-4-yl)-4-fluorobenzenesulfonamide?
The InChIKey is BAOOZVIVFLQFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO3S/c1-13(2)8-10(5-6-19-13)16-20(17,18)12-4-3-9(15)7-11(12)14/h3-4,7,10,16H,5-6,8H2,1-2H3.
What are the key properties of 2-bromo-N-(2,2-dimethyloxan-4-yl)-4-fluorobenzenesulfonamide?
2-bromo-N-(2,2-dimethyloxan-4-yl)-4-fluorobenzenesulfonamide has a molecular weight of 366.25 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,2-dimethyloxan-4-yl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 115563559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).