5-bromo-N-(oxan-4-yl)-2-(trifluoromethoxy)benzenesulfonamide

C12H13BrF3NO4S — CID 57497810

IUPAC5-bromo-N-(oxan-4-yl)-2-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NC1CCOCC1)c1cc(Br)ccc1OC(F)(F)F
InChIInChI=1S/C12H13BrF3NO4S/c13-8-1-2-10(21-12(14,15)16)11(7-8)22(18,19)17-9-3-5-20-6-4-9/h1-2,7,9,17H,3-6H2
InChIKeyKXLNRYSIIXATME-UHFFFAOYSA-N
MW404.20 g/mol
LogP2.81
Rot. Bonds4

About 5-bromo-N-(oxan-4-yl)-2-(trifluoromethoxy)benzenesulfonamide

5-bromo-N-(oxan-4-yl)-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 57497810) has the molecular formula C12H13BrF3NO4S and a molecular weight of 404.20 g/mol. Its IUPAC name is 5-bromo-N-(oxan-4-yl)-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-(oxan-4-yl)-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID57497810
Molecular FormulaC12H13BrF3NO4S
Molecular Weight404.20 g/mol
Exact Mass402.97
IUPAC Name5-bromo-N-(oxan-4-yl)-2-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NC1CCOCC1)c1cc(Br)ccc1OC(F)(F)F
InChIInChI=1S/C12H13BrF3NO4S/c13-8-1-2-10(21-12(14,15)16)11(7-8)22(18,19)17-9-3-5-20-6-4-9/h1-2,7,9,17H,3-6H2
InChIKeyKXLNRYSIIXATME-UHFFFAOYSA-N
XLogP2.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.20
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(oxan-4-yl)-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of 5-bromo-N-(oxan-4-yl)-2-(trifluoromethoxy)benzenesulfonamide (CID 57497810) is 5-bromo-N-(oxan-4-yl)-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for 5-bromo-N-(oxan-4-yl)-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for 5-bromo-N-(oxan-4-yl)-2-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(NC1CCOCC1)c1cc(Br)ccc1OC(F)(F)F.
What is the InChIKey of 5-bromo-N-(oxan-4-yl)-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is KXLNRYSIIXATME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO4S/c13-8-1-2-10(21-12(14,15)16)11(7-8)22(18,19)17-9-3-5-20-6-4-9/h1-2,7,9,17H,3-6H2.
What are the key properties of 5-bromo-N-(oxan-4-yl)-2-(trifluoromethoxy)benzenesulfonamide?
5-bromo-N-(oxan-4-yl)-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 404.20 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(oxan-4-yl)-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 57497810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).