4-bromo-3-fluoro-N-(oxan-4-ylmethyl)benzenesulfonamide

C12H15BrFNO3S — CID 103697539

IUPAC4-bromo-3-fluoro-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CCOCC1)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H15BrFNO3S/c13-11-2-1-10(7-12(11)14)19(16,17)15-8-9-3-5-18-6-4-9/h1-2,7,9,15H,3-6,8H2
InChIKeyVTFIJQICXXLGFR-UHFFFAOYSA-N
MW352.23 g/mol
LogP2.29
Rot. Bonds4

About 4-bromo-3-fluoro-N-(oxan-4-ylmethyl)benzenesulfonamide

4-bromo-3-fluoro-N-(oxan-4-ylmethyl)benzenesulfonamide (PubChem CID 103697539) has the molecular formula C12H15BrFNO3S and a molecular weight of 352.23 g/mol. Its IUPAC name is 4-bromo-3-fluoro-N-(oxan-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-fluoro-N-(oxan-4-ylmethyl)benzenesulfonamide
PubChem CID103697539
Molecular FormulaC12H15BrFNO3S
Molecular Weight352.23 g/mol
Exact Mass350.99
IUPAC Name4-bromo-3-fluoro-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CCOCC1)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H15BrFNO3S/c13-11-2-1-10(7-12(11)14)19(16,17)15-8-9-3-5-18-6-4-9/h1-2,7,9,15H,3-6,8H2
InChIKeyVTFIJQICXXLGFR-UHFFFAOYSA-N
XLogP2.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-N-(oxan-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-bromo-3-fluoro-N-(oxan-4-ylmethyl)benzenesulfonamide (CID 103697539) is 4-bromo-3-fluoro-N-(oxan-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-3-fluoro-N-(oxan-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-3-fluoro-N-(oxan-4-ylmethyl)benzenesulfonamide is O=S(=O)(NCC1CCOCC1)c1ccc(Br)c(F)c1.
What is the InChIKey of 4-bromo-3-fluoro-N-(oxan-4-ylmethyl)benzenesulfonamide?
The InChIKey is VTFIJQICXXLGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO3S/c13-11-2-1-10(7-12(11)14)19(16,17)15-8-9-3-5-18-6-4-9/h1-2,7,9,15H,3-6,8H2.
What are the key properties of 4-bromo-3-fluoro-N-(oxan-4-ylmethyl)benzenesulfonamide?
4-bromo-3-fluoro-N-(oxan-4-ylmethyl)benzenesulfonamide has a molecular weight of 352.23 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-N-(oxan-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 103697539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).