8-[4-(4-fluorophenyl)phenyl]sulfonyl-3-methylsulfonyl-8-azabicyclo[3.2.1]octane

C20H22FNO4S2 — CID 90591274

IUPAC8-[4-(4-fluorophenyl)phenyl]sulfonyl-3-methylsulfonyl-8-azabicyclo[3.2.1]octane
SMILESCS(=O)(=O)C1CC2CCC(C1)N2S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C20H22FNO4S2/c1-27(23,24)20-12-17-8-9-18(13-20)22(17)28(25,26)19-10-4-15(5-11-19)14-2-6-16(21)7-3-14/h2-7,10-11,17-18,20H,8-9,12-13H2,1H3
InChIKeyBKUVFKZGNORSIR-UHFFFAOYSA-N
MW423.53 g/mol
LogP3.22
Rot. Bonds4

About 8-[4-(4-fluorophenyl)phenyl]sulfonyl-3-methylsulfonyl-8-azabicyclo[3.2.1]octane

8-[4-(4-fluorophenyl)phenyl]sulfonyl-3-methylsulfonyl-8-azabicyclo[3.2.1]octane (PubChem CID 90591274) has the molecular formula C20H22FNO4S2 and a molecular weight of 423.53 g/mol. Its IUPAC name is 8-[4-(4-fluorophenyl)phenyl]sulfonyl-3-methylsulfonyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-[4-(4-fluorophenyl)phenyl]sulfonyl-3-methylsulfonyl-8-azabicyclo[3.2.1]octane
PubChem CID90591274
Molecular FormulaC20H22FNO4S2
Molecular Weight423.53 g/mol
Exact Mass423.10
IUPAC Name8-[4-(4-fluorophenyl)phenyl]sulfonyl-3-methylsulfonyl-8-azabicyclo[3.2.1]octane
SMILESCS(=O)(=O)C1CC2CCC(C1)N2S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C20H22FNO4S2/c1-27(23,24)20-12-17-8-9-18(13-20)22(17)28(25,26)19-10-4-15(5-11-19)14-2-6-16(21)7-3-14/h2-7,10-11,17-18,20H,8-9,12-13H2,1H3
InChIKeyBKUVFKZGNORSIR-UHFFFAOYSA-N
XLogP3.22
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-[4-(4-fluorophenyl)phenyl]sulfonyl-3-methylsulfonyl-8-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

[4-(4-fluorophenyl)phenyl]-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90590896
4-fluoro-N-[8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 156610193
9-(4-fluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719189
2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 90590986
4-(benzenesulfonyl)-1-[4-(4-fluorophenyl)phenyl]sulfonylpiperidine
CID 90589531
3-(benzenesulfonyl)-8-[4-(3,4-dichlorophenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane
CID 121140192
(2,6-difluorophenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90591045
3-(benzenesulfonyl)-8-(2,5-difluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 90591601
3-methoxy-8-[4-(3-methylphenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane
CID 122255628
8-[4-(3,4-dichlorophenyl)phenyl]sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane
CID 122255625
(2S,5S)-2-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 162407869
1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbaldehyde
CID 139563720

Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-fluorophenyl)phenyl]sulfonyl-3-methylsulfonyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-[4-(4-fluorophenyl)phenyl]sulfonyl-3-methylsulfonyl-8-azabicyclo[3.2.1]octane (CID 90591274) is 8-[4-(4-fluorophenyl)phenyl]sulfonyl-3-methylsulfonyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-[4-(4-fluorophenyl)phenyl]sulfonyl-3-methylsulfonyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-[4-(4-fluorophenyl)phenyl]sulfonyl-3-methylsulfonyl-8-azabicyclo[3.2.1]octane is CS(=O)(=O)C1CC2CCC(C1)N2S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of 8-[4-(4-fluorophenyl)phenyl]sulfonyl-3-methylsulfonyl-8-azabicyclo[3.2.1]octane?
The InChIKey is BKUVFKZGNORSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4S2/c1-27(23,24)20-12-17-8-9-18(13-20)22(17)28(25,26)19-10-4-15(5-11-19)14-2-6-16(21)7-3-14/h2-7,10-11,17-18,20H,8-9,12-13H2,1H3.
What are the key properties of 8-[4-(4-fluorophenyl)phenyl]sulfonyl-3-methylsulfonyl-8-azabicyclo[3.2.1]octane?
8-[4-(4-fluorophenyl)phenyl]sulfonyl-3-methylsulfonyl-8-azabicyclo[3.2.1]octane has a molecular weight of 423.53 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-fluorophenyl)phenyl]sulfonyl-3-methylsulfonyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 90591274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).