3-chloro-2-fluoro-N-(2-oxo-3H-1,3-benzoxazol-5-yl)benzenesulfonamide

C13H8ClFN2O4S — CID 47062829

IUPAC3-chloro-2-fluoro-N-(2-oxo-3H-1,3-benzoxazol-5-yl)benzenesulfonamide
SMILESO=c1[nH]c2cc(NS(=O)(=O)c3cccc(Cl)c3F)ccc2o1
InChIInChI=1S/C13H8ClFN2O4S/c14-8-2-1-3-11(12(8)15)22(19,20)17-7-4-5-10-9(6-7)16-13(18)21-10/h1-6,17H,(H,16,18)
InChIKeyVYLOVKROSZPFFS-UHFFFAOYSA-N
MW342.74 g/mol
LogP2.71
Rot. Bonds3

About 3-chloro-2-fluoro-N-(2-oxo-3H-1,3-benzoxazol-5-yl)benzenesulfonamide

3-chloro-2-fluoro-N-(2-oxo-3H-1,3-benzoxazol-5-yl)benzenesulfonamide (PubChem CID 47062829) has the molecular formula C13H8ClFN2O4S and a molecular weight of 342.74 g/mol. Its IUPAC name is 3-chloro-2-fluoro-N-(2-oxo-3H-1,3-benzoxazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-fluoro-N-(2-oxo-3H-1,3-benzoxazol-5-yl)benzenesulfonamide
PubChem CID47062829
Molecular FormulaC13H8ClFN2O4S
Molecular Weight342.74 g/mol
Exact Mass341.99
IUPAC Name3-chloro-2-fluoro-N-(2-oxo-3H-1,3-benzoxazol-5-yl)benzenesulfonamide
SMILESO=c1[nH]c2cc(NS(=O)(=O)c3cccc(Cl)c3F)ccc2o1
InChIInChI=1S/C13H8ClFN2O4S/c14-8-2-1-3-11(12(8)15)22(19,20)17-7-4-5-10-9(6-7)16-13(18)21-10/h1-6,17H,(H,16,18)
InChIKeyVYLOVKROSZPFFS-UHFFFAOYSA-N
XLogP2.71
TPSA92.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.74
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-N-(2-oxo-3H-1,3-benzoxazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-2-fluoro-N-(2-oxo-3H-1,3-benzoxazol-5-yl)benzenesulfonamide (CID 47062829) is 3-chloro-2-fluoro-N-(2-oxo-3H-1,3-benzoxazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-fluoro-N-(2-oxo-3H-1,3-benzoxazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-2-fluoro-N-(2-oxo-3H-1,3-benzoxazol-5-yl)benzenesulfonamide is O=c1[nH]c2cc(NS(=O)(=O)c3cccc(Cl)c3F)ccc2o1.
What is the InChIKey of 3-chloro-2-fluoro-N-(2-oxo-3H-1,3-benzoxazol-5-yl)benzenesulfonamide?
The InChIKey is VYLOVKROSZPFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN2O4S/c14-8-2-1-3-11(12(8)15)22(19,20)17-7-4-5-10-9(6-7)16-13(18)21-10/h1-6,17H,(H,16,18).
What are the key properties of 3-chloro-2-fluoro-N-(2-oxo-3H-1,3-benzoxazol-5-yl)benzenesulfonamide?
3-chloro-2-fluoro-N-(2-oxo-3H-1,3-benzoxazol-5-yl)benzenesulfonamide has a molecular weight of 342.74 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-N-(2-oxo-3H-1,3-benzoxazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 47062829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).