(1R,5R)-8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene

C13H13ClFNO2S — CID 99883987

IUPAC(1R,5R)-8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
SMILESO=S(=O)(c1ccc(F)c(Cl)c1)N1[C@H]2CC=C[C@H]1CC2
InChIInChI=1S/C13H13ClFNO2S/c14-12-8-11(6-7-13(12)15)19(17,18)16-9-2-1-3-10(16)5-4-9/h1-2,6-10H,3-5H2/t9-,10-/m0/s1
InChIKeyYDXGVCFYXKSVPI-UWVGGRQHSA-N
MW301.77 g/mol
LogP2.96
Rot. Bonds2

About (1R,5R)-8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene

(1R,5R)-8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene (PubChem CID 99883987) has the molecular formula C13H13ClFNO2S and a molecular weight of 301.77 g/mol. Its IUPAC name is (1R,5R)-8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name(1R,5R)-8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
PubChem CID99883987
Molecular FormulaC13H13ClFNO2S
Molecular Weight301.77 g/mol
Exact Mass301.03
IUPAC Name(1R,5R)-8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
SMILESO=S(=O)(c1ccc(F)c(Cl)c1)N1[C@H]2CC=C[C@H]1CC2
InChIInChI=1S/C13H13ClFNO2S/c14-12-8-11(6-7-13(12)15)19(17,18)16-9-2-1-3-10(16)5-4-9/h1-2,6-10H,3-5H2/t9-,10-/m0/s1
InChIKeyYDXGVCFYXKSVPI-UWVGGRQHSA-N
XLogP2.96
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 161172745
8-(3-fluoro-4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
CID 73168825
8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine
CID 61235169
(1R,5R)-8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 99883991
8-[4-(4-methylphenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
CID 90627399
8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
CID 90627390
8-(4-ethylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
CID 90627345
8-[4-(trifluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
CID 90627378
1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylpiperidine
CID 697831
1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773
(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine-3,4-diol
CID 79411226
8-naphthalen-1-ylsulfonyl-8-azabicyclo[3.2.1]oct-2-ene
CID 90627364

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene?
The IUPAC name of (1R,5R)-8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene (CID 99883987) is (1R,5R)-8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for (1R,5R)-8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for (1R,5R)-8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene is O=S(=O)(c1ccc(F)c(Cl)c1)N1[C@H]2CC=C[C@H]1CC2.
What is the InChIKey of (1R,5R)-8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene?
The InChIKey is YDXGVCFYXKSVPI-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H13ClFNO2S/c14-12-8-11(6-7-13(12)15)19(17,18)16-9-2-1-3-10(16)5-4-9/h1-2,6-10H,3-5H2/t9-,10-/m0/s1.
What are the key properties of (1R,5R)-8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene?
(1R,5R)-8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene has a molecular weight of 301.77 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 99883987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).