3-amino-4-fluoro-N-(oxan-4-yl)benzenesulfonamide

C11H15FN2O3S — CID 43609620

IUPAC3-amino-4-fluoro-N-(oxan-4-yl)benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NC2CCOCC2)ccc1F
InChIInChI=1S/C11H15FN2O3S/c12-10-2-1-9(7-11(10)13)18(15,16)14-8-3-5-17-6-4-8/h1-2,7-8,14H,3-6,13H2
InChIKeyJXUUTQLVNPLUPU-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.87
Rot. Bonds3

About 3-amino-4-fluoro-N-(oxan-4-yl)benzenesulfonamide

3-amino-4-fluoro-N-(oxan-4-yl)benzenesulfonamide (PubChem CID 43609620) has the molecular formula C11H15FN2O3S and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-(oxan-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-(oxan-4-yl)benzenesulfonamide
PubChem CID43609620
Molecular FormulaC11H15FN2O3S
Molecular Weight274.32 g/mol
Exact Mass274.08
IUPAC Name3-amino-4-fluoro-N-(oxan-4-yl)benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NC2CCOCC2)ccc1F
InChIInChI=1S/C11H15FN2O3S/c12-10-2-1-9(7-11(10)13)18(15,16)14-8-3-5-17-6-4-8/h1-2,7-8,14H,3-6,13H2
InChIKeyJXUUTQLVNPLUPU-UHFFFAOYSA-N
XLogP0.87
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N-(oxan-4-yl)benzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-N-(oxan-4-yl)benzenesulfonamide (CID 43609620) is 3-amino-4-fluoro-N-(oxan-4-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-N-(oxan-4-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-N-(oxan-4-yl)benzenesulfonamide is Nc1cc(S(=O)(=O)NC2CCOCC2)ccc1F.
What is the InChIKey of 3-amino-4-fluoro-N-(oxan-4-yl)benzenesulfonamide?
The InChIKey is JXUUTQLVNPLUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O3S/c12-10-2-1-9(7-11(10)13)18(15,16)14-8-3-5-17-6-4-8/h1-2,7-8,14H,3-6,13H2.
What are the key properties of 3-amino-4-fluoro-N-(oxan-4-yl)benzenesulfonamide?
3-amino-4-fluoro-N-(oxan-4-yl)benzenesulfonamide has a molecular weight of 274.32 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-N-(oxan-4-yl)benzenesulfonamide is sourced from PubChem (CID 43609620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).