2-chloro-6-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide

C12H13ClFNO3S — CID 75478592

IUPAC2-chloro-6-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
SMILESO=S(=O)(NC1CC2CCC1O2)c1c(F)cccc1Cl
InChIInChI=1S/C12H13ClFNO3S/c13-8-2-1-3-9(14)12(8)19(16,17)15-10-6-7-4-5-11(10)18-7/h1-3,7,10-11,15H,4-6H2
InChIKeyPUPWIHNXEWISAN-UHFFFAOYSA-N
MW305.76 g/mol
LogP2.08
Rot. Bonds3

About 2-chloro-6-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide

2-chloro-6-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide (PubChem CID 75478592) has the molecular formula C12H13ClFNO3S and a molecular weight of 305.76 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
PubChem CID75478592
Molecular FormulaC12H13ClFNO3S
Molecular Weight305.76 g/mol
Exact Mass305.03
IUPAC Name2-chloro-6-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
SMILESO=S(=O)(NC1CC2CCC1O2)c1c(F)cccc1Cl
InChIInChI=1S/C12H13ClFNO3S/c13-8-2-1-3-9(14)12(8)19(16,17)15-10-6-7-4-5-11(10)18-7/h1-3,7,10-11,15H,4-6H2
InChIKeyPUPWIHNXEWISAN-UHFFFAOYSA-N
XLogP2.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
The IUPAC name of 2-chloro-6-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide (CID 75478592) is 2-chloro-6-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
The canonical SMILES for 2-chloro-6-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide is O=S(=O)(NC1CC2CCC1O2)c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-6-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
The InChIKey is PUPWIHNXEWISAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO3S/c13-8-2-1-3-9(14)12(8)19(16,17)15-10-6-7-4-5-11(10)18-7/h1-3,7,10-11,15H,4-6H2.
What are the key properties of 2-chloro-6-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
2-chloro-6-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide has a molecular weight of 305.76 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide is sourced from PubChem (CID 75478592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).