5-(2,5-difluorophenyl)sulfonyl-2-thia-5-azabicyclo[2.2.1]heptane

C11H11F2NO2S2 — CID 122273016

IUPAC5-(2,5-difluorophenyl)sulfonyl-2-thia-5-azabicyclo[2.2.1]heptane
SMILESO=S(=O)(c1cc(F)ccc1F)N1CC2CC1CS2
InChIInChI=1S/C11H11F2NO2S2/c12-7-1-2-10(13)11(3-7)18(15,16)14-5-9-4-8(14)6-17-9/h1-3,8-9H,4-6H2
InChIKeyFIDDZECOHBKIEQ-UHFFFAOYSA-N
MW291.34 g/mol
LogP1.84
Rot. Bonds2

About 5-(2,5-difluorophenyl)sulfonyl-2-thia-5-azabicyclo[2.2.1]heptane

5-(2,5-difluorophenyl)sulfonyl-2-thia-5-azabicyclo[2.2.1]heptane (PubChem CID 122273016) has the molecular formula C11H11F2NO2S2 and a molecular weight of 291.34 g/mol. Its IUPAC name is 5-(2,5-difluorophenyl)sulfonyl-2-thia-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5-(2,5-difluorophenyl)sulfonyl-2-thia-5-azabicyclo[2.2.1]heptane
PubChem CID122273016
Molecular FormulaC11H11F2NO2S2
Molecular Weight291.34 g/mol
Exact Mass291.02
IUPAC Name5-(2,5-difluorophenyl)sulfonyl-2-thia-5-azabicyclo[2.2.1]heptane
SMILESO=S(=O)(c1cc(F)ccc1F)N1CC2CC1CS2
InChIInChI=1S/C11H11F2NO2S2/c12-7-1-2-10(13)11(3-7)18(15,16)14-5-9-4-8(14)6-17-9/h1-3,8-9H,4-6H2
InChIKeyFIDDZECOHBKIEQ-UHFFFAOYSA-N
XLogP1.84
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-fluorophenyl)sulfonyl-2-thia-5-azabicyclo[2.2.1]heptane
CID 122273000
5-quinolin-8-ylsulfonyl-2-thia-5-azabicyclo[2.2.1]heptane
CID 122245258
1-(2,5-difluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981939
1-(2,5-difluorophenyl)sulfonyl-4-methylpyrrolidin-3-amine;hydrochloride
CID 120585592
[1-(2,5-difluorophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 55030656
1-(2,5-difluorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane
CID 38257109
[2-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4-fluorophenyl]methanol
CID 102919788
1-(2,5-difluorophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
CID 120725989
8-(2,5-difluorophenyl)sulfonyl-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane
CID 121178385
2-(chloromethyl)-1-(2,5-difluorophenyl)sulfonylpyrrolidine
CID 63397513
1-(2,5-difluorophenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17377890
[1-(2,5-difluorophenyl)sulfonyl-4-methylpiperidin-2-yl]methanamine
CID 103441489

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-difluorophenyl)sulfonyl-2-thia-5-azabicyclo[2.2.1]heptane?
The IUPAC name of 5-(2,5-difluorophenyl)sulfonyl-2-thia-5-azabicyclo[2.2.1]heptane (CID 122273016) is 5-(2,5-difluorophenyl)sulfonyl-2-thia-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 5-(2,5-difluorophenyl)sulfonyl-2-thia-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for 5-(2,5-difluorophenyl)sulfonyl-2-thia-5-azabicyclo[2.2.1]heptane is O=S(=O)(c1cc(F)ccc1F)N1CC2CC1CS2.
What is the InChIKey of 5-(2,5-difluorophenyl)sulfonyl-2-thia-5-azabicyclo[2.2.1]heptane?
The InChIKey is FIDDZECOHBKIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO2S2/c12-7-1-2-10(13)11(3-7)18(15,16)14-5-9-4-8(14)6-17-9/h1-3,8-9H,4-6H2.
What are the key properties of 5-(2,5-difluorophenyl)sulfonyl-2-thia-5-azabicyclo[2.2.1]heptane?
5-(2,5-difluorophenyl)sulfonyl-2-thia-5-azabicyclo[2.2.1]heptane has a molecular weight of 291.34 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-difluorophenyl)sulfonyl-2-thia-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 122273016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).