3-(3-bromo-5-fluorophenyl)-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one

C20H18BrF2NO3S — CID 157497155

IUPAC3-(3-bromo-5-fluorophenyl)-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one
SMILESO=C(CCc1cc(F)cc(Br)c1)C1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H18BrF2NO3S/c21-14-7-12(8-16(23)11-14)1-6-19(25)20-13-9-17(10-13)24(20)28(26,27)18-4-2-15(22)3-5-18/h2-5,7-8,11,13,17,20H,1,6,9-10H2
InChIKeyDYQRMPWTXVEOBI-UHFFFAOYSA-N
MW470.34 g/mol
LogP4.08
Rot. Bonds6

About 3-(3-bromo-5-fluorophenyl)-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one

3-(3-bromo-5-fluorophenyl)-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one (PubChem CID 157497155) has the molecular formula C20H18BrF2NO3S and a molecular weight of 470.34 g/mol. Its IUPAC name is 3-(3-bromo-5-fluorophenyl)-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-bromo-5-fluorophenyl)-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one
PubChem CID157497155
Molecular FormulaC20H18BrF2NO3S
Molecular Weight470.34 g/mol
Exact Mass469.02
IUPAC Name3-(3-bromo-5-fluorophenyl)-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one
SMILESO=C(CCc1cc(F)cc(Br)c1)C1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H18BrF2NO3S/c21-14-7-12(8-16(23)11-14)1-6-19(25)20-13-9-17(10-13)24(20)28(26,27)18-4-2-15(22)3-5-18/h2-5,7-8,11,13,17,20H,1,6,9-10H2
InChIKeyDYQRMPWTXVEOBI-UHFFFAOYSA-N
XLogP4.08
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.34
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromo-5-fluorophenyl)-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;tert-butyl 3-[3-(3-bromo-5-fluorophenyl)propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 159058925
3-(3-bromophenyl)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 153013264
3-[5-fluoro-2-(2-methylpyrimidin-5-yl)-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]propan-1-one;1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[2-(2-methylpyrimidin-5-yl)-4-pyridinyl]propan-1-one;1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]propan-1-one
CID 157135900
3-(3-bromo-4-fluorophenyl)-1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one
CID 158511989
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one
CID 159613368
1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one
CID 158023239
1-[(3-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 2901187
(2R,4S)-1-(4-fluorophenyl)sulfonyl-4-methylazetidine-2-carboxylic acid
CID 125485640
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 563073
3-[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 152810061
2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-1-(4-fluorophenyl)ethanone
CID 22333727
3-[3-(6-chloro-3-pyridinyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 147343515

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-fluorophenyl)-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one?
The IUPAC name of 3-(3-bromo-5-fluorophenyl)-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one (CID 157497155) is 3-(3-bromo-5-fluorophenyl)-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one.
What is the SMILES notation for 3-(3-bromo-5-fluorophenyl)-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one?
The canonical SMILES for 3-(3-bromo-5-fluorophenyl)-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one is O=C(CCc1cc(F)cc(Br)c1)C1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-(3-bromo-5-fluorophenyl)-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one?
The InChIKey is DYQRMPWTXVEOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF2NO3S/c21-14-7-12(8-16(23)11-14)1-6-19(25)20-13-9-17(10-13)24(20)28(26,27)18-4-2-15(22)3-5-18/h2-5,7-8,11,13,17,20H,1,6,9-10H2.
What are the key properties of 3-(3-bromo-5-fluorophenyl)-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one?
3-(3-bromo-5-fluorophenyl)-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one has a molecular weight of 470.34 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-fluorophenyl)-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one is sourced from PubChem (CID 157497155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).