[4-(4-fluorophenyl)phenyl]-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone

C21H22FNO3S — CID 90590896

IUPAC[4-(4-fluorophenyl)phenyl]-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESCS(=O)(=O)C1CC2CCC(C1)N2C(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H22FNO3S/c1-27(25,26)20-12-18-10-11-19(13-20)23(18)21(24)16-4-2-14(3-5-16)15-6-8-17(22)9-7-15/h2-9,18-20H,10-13H2,1H3
InChIKeyMPZXNWPXKHWZQU-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.67
Rot. Bonds3

About [4-(4-fluorophenyl)phenyl]-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone

[4-(4-fluorophenyl)phenyl]-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone (PubChem CID 90590896) has the molecular formula C21H22FNO3S and a molecular weight of 387.48 g/mol. Its IUPAC name is [4-(4-fluorophenyl)phenyl]-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)phenyl]-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
PubChem CID90590896
Molecular FormulaC21H22FNO3S
Molecular Weight387.48 g/mol
Exact Mass387.13
IUPAC Name[4-(4-fluorophenyl)phenyl]-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESCS(=O)(=O)C1CC2CCC(C1)N2C(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H22FNO3S/c1-27(25,26)20-12-18-10-11-19(13-20)23(18)21(24)16-4-2-14(3-5-16)15-6-8-17(22)9-7-15/h2-9,18-20H,10-13H2,1H3
InChIKeyMPZXNWPXKHWZQU-UHFFFAOYSA-N
XLogP3.67
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(4-fluorophenyl)phenyl]-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 122255284
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-fluorophenyl)methanone
CID 90591304
(2,6-difluorophenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90591045
(2,6-difluorophenyl)-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 129373883
8-[4-(4-fluorophenyl)phenyl]sulfonyl-3-methylsulfonyl-8-azabicyclo[3.2.1]octane
CID 90591274
(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 90591104
(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 90591106
2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 90590986
(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 90590885
[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 129373863
(3-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90590806
(2-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90590805

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)phenyl]-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The IUPAC name of [4-(4-fluorophenyl)phenyl]-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone (CID 90590896) is [4-(4-fluorophenyl)phenyl]-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone.
What is the SMILES notation for [4-(4-fluorophenyl)phenyl]-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The canonical SMILES for [4-(4-fluorophenyl)phenyl]-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone is CS(=O)(=O)C1CC2CCC(C1)N2C(=O)c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of [4-(4-fluorophenyl)phenyl]-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The InChIKey is MPZXNWPXKHWZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO3S/c1-27(25,26)20-12-18-10-11-19(13-20)23(18)21(24)16-4-2-14(3-5-16)15-6-8-17(22)9-7-15/h2-9,18-20H,10-13H2,1H3.
What are the key properties of [4-(4-fluorophenyl)phenyl]-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone?
[4-(4-fluorophenyl)phenyl]-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone has a molecular weight of 387.48 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)phenyl]-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone is sourced from PubChem (CID 90590896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).