2-bromo-4-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide

C12H15BrFNO3S — CID 54922145

IUPAC2-bromo-4-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide
SMILESCN(C1CCOCC1)S(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C12H15BrFNO3S/c1-15(10-4-6-18-7-5-10)19(16,17)12-3-2-9(14)8-11(12)13/h2-3,8,10H,4-7H2,1H3
InChIKeyGXRMRSCYGYYOIQ-UHFFFAOYSA-N
MW352.23 g/mol
LogP2.39
Rot. Bonds3

About 2-bromo-4-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide

2-bromo-4-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide (PubChem CID 54922145) has the molecular formula C12H15BrFNO3S and a molecular weight of 352.23 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide
PubChem CID54922145
Molecular FormulaC12H15BrFNO3S
Molecular Weight352.23 g/mol
Exact Mass350.99
IUPAC Name2-bromo-4-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide
SMILESCN(C1CCOCC1)S(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C12H15BrFNO3S/c1-15(10-4-6-18-7-5-10)19(16,17)12-3-2-9(14)8-11(12)13/h2-3,8,10H,4-7H2,1H3
InChIKeyGXRMRSCYGYYOIQ-UHFFFAOYSA-N
XLogP2.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide?
The IUPAC name of 2-bromo-4-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide (CID 54922145) is 2-bromo-4-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide?
The canonical SMILES for 2-bromo-4-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide is CN(C1CCOCC1)S(=O)(=O)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide?
The InChIKey is GXRMRSCYGYYOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO3S/c1-15(10-4-6-18-7-5-10)19(16,17)12-3-2-9(14)8-11(12)13/h2-3,8,10H,4-7H2,1H3.
What are the key properties of 2-bromo-4-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide?
2-bromo-4-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide has a molecular weight of 352.23 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide is sourced from PubChem (CID 54922145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).