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

C13H18BrFN2O3S — CID 106491998

IUPAC2-amino-5-bromo-N-(2,2-dimethyloxan-4-yl)-4-fluorobenzenesulfonamide
SMILESCC1(C)CC(NS(=O)(=O)c2cc(Br)c(F)cc2N)CCO1
InChIInChI=1S/C13H18BrFN2O3S/c1-13(2)7-8(3-4-20-13)17-21(18,19)12-5-9(14)10(15)6-11(12)16/h5-6,8,17H,3-4,7,16H2,1-2H3
InChIKeyBRRMZOMFOMLSDG-UHFFFAOYSA-N
MW381.27 g/mol
LogP2.41
Rot. Bonds3

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

2-amino-5-bromo-N-(2,2-dimethyloxan-4-yl)-4-fluorobenzenesulfonamide (PubChem CID 106491998) has the molecular formula C13H18BrFN2O3S and a molecular weight of 381.27 g/mol. Its IUPAC name is 2-amino-5-bromo-N-(2,2-dimethyloxan-4-yl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-amino-5-bromo-N-(2,2-dimethyloxan-4-yl)-4-fluorobenzenesulfonamide
PubChem CID106491998
Molecular FormulaC13H18BrFN2O3S
Molecular Weight381.27 g/mol
Exact Mass380.02
IUPAC Name2-amino-5-bromo-N-(2,2-dimethyloxan-4-yl)-4-fluorobenzenesulfonamide
SMILESCC1(C)CC(NS(=O)(=O)c2cc(Br)c(F)cc2N)CCO1
InChIInChI=1S/C13H18BrFN2O3S/c1-13(2)7-8(3-4-20-13)17-21(18,19)12-5-9(14)10(15)6-11(12)16/h5-6,8,17H,3-4,7,16H2,1-2H3
InChIKeyBRRMZOMFOMLSDG-UHFFFAOYSA-N
XLogP2.41
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-(2,2-dimethyloxan-4-yl)-2,4-difluorobenzenesulfonamide
CID 83034972
2-bromo-N-(2,2-dimethyloxan-4-yl)-4-fluorobenzenesulfonamide
CID 115563559
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
2-amino-5-bromo-4-fluoro-N-(thiolan-3-yl)benzenesulfonamide
CID 106492192
2-amino-5-bromo-4-fluoro-N-(thian-3-yl)benzenesulfonamide
CID 106492099
4-amino-N-(2,2-dimethyloxan-4-yl)benzenesulfonamide
CID 83027811
2-amino-5-bromo-4-fluoro-N-(2-methylcycloheptyl)benzenesulfonamide
CID 106491879
N-(2,2-dimethyloxan-4-yl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 115563568
2-amino-5-bromo-4-fluoro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106180872
2-amino-5-bromo-N-(2,3-dimethylcyclohexyl)-4-fluorobenzenesulfonamide
CID 106491289
2-amino-5-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 106491942

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromo-N-(2,2-dimethyloxan-4-yl)-4-fluorobenzenesulfonamide?
The IUPAC name of 2-amino-5-bromo-N-(2,2-dimethyloxan-4-yl)-4-fluorobenzenesulfonamide (CID 106491998) is 2-amino-5-bromo-N-(2,2-dimethyloxan-4-yl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for 2-amino-5-bromo-N-(2,2-dimethyloxan-4-yl)-4-fluorobenzenesulfonamide?
The canonical SMILES for 2-amino-5-bromo-N-(2,2-dimethyloxan-4-yl)-4-fluorobenzenesulfonamide is CC1(C)CC(NS(=O)(=O)c2cc(Br)c(F)cc2N)CCO1.
What is the InChIKey of 2-amino-5-bromo-N-(2,2-dimethyloxan-4-yl)-4-fluorobenzenesulfonamide?
The InChIKey is BRRMZOMFOMLSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O3S/c1-13(2)7-8(3-4-20-13)17-21(18,19)12-5-9(14)10(15)6-11(12)16/h5-6,8,17H,3-4,7,16H2,1-2H3.
What are the key properties of 2-amino-5-bromo-N-(2,2-dimethyloxan-4-yl)-4-fluorobenzenesulfonamide?
2-amino-5-bromo-N-(2,2-dimethyloxan-4-yl)-4-fluorobenzenesulfonamide has a molecular weight of 381.27 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromo-N-(2,2-dimethyloxan-4-yl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 106491998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).