(1S,4S)-5-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonyl-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide

C14H14FN3O3S2 — CID 166240752

IUPAC(1S,4S)-5-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonyl-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide
SMILESO=S1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1cnn(-c2ccccc2F)c1
InChIInChI=1S/C14H14FN3O3S2/c15-13-3-1-2-4-14(13)17-8-12(6-16-17)23(20,21)18-7-11-5-10(18)9-22(11)19/h1-4,6,8,10-11H,5,7,9H2/t10-,11-,22?/m0/s1
InChIKeyVMOIZVZLIYUHHE-QAIAGPJNSA-N
MW355.42 g/mol
LogP0.91
Rot. Bonds3

About (1S,4S)-5-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonyl-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide

(1S,4S)-5-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonyl-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide (PubChem CID 166240752) has the molecular formula C14H14FN3O3S2 and a molecular weight of 355.42 g/mol. Its IUPAC name is (1S,4S)-5-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonyl-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide.

Molecular Properties

Compound Name(1S,4S)-5-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonyl-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide
PubChem CID166240752
Molecular FormulaC14H14FN3O3S2
Molecular Weight355.42 g/mol
Exact Mass355.05
IUPAC Name(1S,4S)-5-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonyl-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide
SMILESO=S1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1cnn(-c2ccccc2F)c1
InChIInChI=1S/C14H14FN3O3S2/c15-13-3-1-2-4-14(13)17-8-12(6-16-17)23(20,21)18-7-11-5-10(18)9-22(11)19/h1-4,6,8,10-11H,5,7,9H2/t10-,11-,22?/m0/s1
InChIKeyVMOIZVZLIYUHHE-QAIAGPJNSA-N
XLogP0.91
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonyl-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide?
The IUPAC name of (1S,4S)-5-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonyl-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide (CID 166240752) is (1S,4S)-5-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonyl-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide.
What is the SMILES notation for (1S,4S)-5-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonyl-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide?
The canonical SMILES for (1S,4S)-5-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonyl-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide is O=S1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1cnn(-c2ccccc2F)c1.
What is the InChIKey of (1S,4S)-5-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonyl-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide?
The InChIKey is VMOIZVZLIYUHHE-QAIAGPJNSA-N. The full InChI is InChI=1S/C14H14FN3O3S2/c15-13-3-1-2-4-14(13)17-8-12(6-16-17)23(20,21)18-7-11-5-10(18)9-22(11)19/h1-4,6,8,10-11H,5,7,9H2/t10-,11-,22?/m0/s1.
What are the key properties of (1S,4S)-5-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonyl-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide?
(1S,4S)-5-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonyl-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide has a molecular weight of 355.42 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonyl-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide is sourced from PubChem (CID 166240752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).