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

C11H13BrFNO3S — CID 54922099

IUPAC2-bromo-4-fluoro-N-(oxan-4-yl)benzenesulfonamide
SMILESO=S(=O)(NC1CCOCC1)c1ccc(F)cc1Br
InChIInChI=1S/C11H13BrFNO3S/c12-10-7-8(13)1-2-11(10)18(15,16)14-9-3-5-17-6-4-9/h1-2,7,9,14H,3-6H2
InChIKeyYDUIRTYIURGMEB-UHFFFAOYSA-N
MW338.20 g/mol
LogP2.05
Rot. Bonds3

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

2-bromo-4-fluoro-N-(oxan-4-yl)benzenesulfonamide (PubChem CID 54922099) has the molecular formula C11H13BrFNO3S and a molecular weight of 338.20 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-(oxan-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-(oxan-4-yl)benzenesulfonamide
PubChem CID54922099
Molecular FormulaC11H13BrFNO3S
Molecular Weight338.20 g/mol
Exact Mass336.98
IUPAC Name2-bromo-4-fluoro-N-(oxan-4-yl)benzenesulfonamide
SMILESO=S(=O)(NC1CCOCC1)c1ccc(F)cc1Br
InChIInChI=1S/C11H13BrFNO3S/c12-10-7-8(13)1-2-11(10)18(15,16)14-9-3-5-17-6-4-9/h1-2,7,9,14H,3-6H2
InChIKeyYDUIRTYIURGMEB-UHFFFAOYSA-N
XLogP2.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-(oxan-4-yl)benzenesulfonamide?
The IUPAC name of 2-bromo-4-fluoro-N-(oxan-4-yl)benzenesulfonamide (CID 54922099) is 2-bromo-4-fluoro-N-(oxan-4-yl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-fluoro-N-(oxan-4-yl)benzenesulfonamide?
The canonical SMILES for 2-bromo-4-fluoro-N-(oxan-4-yl)benzenesulfonamide is O=S(=O)(NC1CCOCC1)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluoro-N-(oxan-4-yl)benzenesulfonamide?
The InChIKey is YDUIRTYIURGMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO3S/c12-10-7-8(13)1-2-11(10)18(15,16)14-9-3-5-17-6-4-9/h1-2,7,9,14H,3-6H2.
What are the key properties of 2-bromo-4-fluoro-N-(oxan-4-yl)benzenesulfonamide?
2-bromo-4-fluoro-N-(oxan-4-yl)benzenesulfonamide has a molecular weight of 338.20 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-N-(oxan-4-yl)benzenesulfonamide is sourced from PubChem (CID 54922099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).