3-[(2,2-dimethyloxan-4-yl)carbamoyl]-5-fluorosulfonyloxypyridine

C13H17FN2O5S — CID 154880990

IUPAC3-[(2,2-dimethyloxan-4-yl)carbamoyl]-5-fluorosulfonyloxypyridine
SMILESCC1(C)CC(NC(=O)c2cncc(OS(=O)(=O)F)c2)CCO1
InChIInChI=1S/C13H17FN2O5S/c1-13(2)6-10(3-4-20-13)16-12(17)9-5-11(8-15-7-9)21-22(14,18)19/h5,7-8,10H,3-4,6H2,1-2H3,(H,16,17)
InChIKeyQAUWAKSPMHBPCE-UHFFFAOYSA-N
MW332.35 g/mol
LogP1.36
Rot. Bonds4

About 3-[(2,2-dimethyloxan-4-yl)carbamoyl]-5-fluorosulfonyloxypyridine

3-[(2,2-dimethyloxan-4-yl)carbamoyl]-5-fluorosulfonyloxypyridine (PubChem CID 154880990) has the molecular formula C13H17FN2O5S and a molecular weight of 332.35 g/mol. Its IUPAC name is 3-[(2,2-dimethyloxan-4-yl)carbamoyl]-5-fluorosulfonyloxypyridine.

Molecular Properties

Compound Name3-[(2,2-dimethyloxan-4-yl)carbamoyl]-5-fluorosulfonyloxypyridine
PubChem CID154880990
Molecular FormulaC13H17FN2O5S
Molecular Weight332.35 g/mol
Exact Mass332.08
IUPAC Name3-[(2,2-dimethyloxan-4-yl)carbamoyl]-5-fluorosulfonyloxypyridine
SMILESCC1(C)CC(NC(=O)c2cncc(OS(=O)(=O)F)c2)CCO1
InChIInChI=1S/C13H17FN2O5S/c1-13(2)6-10(3-4-20-13)16-12(17)9-5-11(8-15-7-9)21-22(14,18)19/h5,7-8,10H,3-4,6H2,1-2H3,(H,16,17)
InChIKeyQAUWAKSPMHBPCE-UHFFFAOYSA-N
XLogP1.36
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyloxan-4-yl)carbamoyl]-5-fluorosulfonyloxypyridine?
The IUPAC name of 3-[(2,2-dimethyloxan-4-yl)carbamoyl]-5-fluorosulfonyloxypyridine (CID 154880990) is 3-[(2,2-dimethyloxan-4-yl)carbamoyl]-5-fluorosulfonyloxypyridine.
What is the SMILES notation for 3-[(2,2-dimethyloxan-4-yl)carbamoyl]-5-fluorosulfonyloxypyridine?
The canonical SMILES for 3-[(2,2-dimethyloxan-4-yl)carbamoyl]-5-fluorosulfonyloxypyridine is CC1(C)CC(NC(=O)c2cncc(OS(=O)(=O)F)c2)CCO1.
What is the InChIKey of 3-[(2,2-dimethyloxan-4-yl)carbamoyl]-5-fluorosulfonyloxypyridine?
The InChIKey is QAUWAKSPMHBPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O5S/c1-13(2)6-10(3-4-20-13)16-12(17)9-5-11(8-15-7-9)21-22(14,18)19/h5,7-8,10H,3-4,6H2,1-2H3,(H,16,17).
What are the key properties of 3-[(2,2-dimethyloxan-4-yl)carbamoyl]-5-fluorosulfonyloxypyridine?
3-[(2,2-dimethyloxan-4-yl)carbamoyl]-5-fluorosulfonyloxypyridine has a molecular weight of 332.35 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyloxan-4-yl)carbamoyl]-5-fluorosulfonyloxypyridine is sourced from PubChem (CID 154880990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).