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

C22H22BrF2NO3S — CID 158511989

IUPAC3-(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
SMILESCC1(C)[C@@H]2[C@@H](C(=O)CCc3ccc(F)c(Br)c3)N(S(=O)(=O)c3ccc(F)cc3)C[C@@H]21
InChIInChI=1S/C22H22BrF2NO3S/c1-22(2)16-12-26(30(28,29)15-7-5-14(24)6-8-15)21(20(16)22)19(27)10-4-13-3-9-18(25)17(23)11-13/h3,5-9,11,16,20-21H,4,10,12H2,1-2H3/t16-,20-,21+/m0/s1
InChIKeyFWKJSQSJEBHKIR-ORYQWCPZSA-N
MW498.39 g/mol
LogP4.57
Rot. Bonds6

About 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

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 (PubChem CID 158511989) has the molecular formula C22H22BrF2NO3S and a molecular weight of 498.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID158511989
Molecular FormulaC22H22BrF2NO3S
Molecular Weight498.39 g/mol
Exact Mass497.05
IUPAC Name3-(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
SMILESCC1(C)[C@@H]2[C@@H](C(=O)CCc3ccc(F)c(Br)c3)N(S(=O)(=O)c3ccc(F)cc3)C[C@@H]21
InChIInChI=1S/C22H22BrF2NO3S/c1-22(2)16-12-26(30(28,29)15-7-5-14(24)6-8-15)21(20(16)22)19(27)10-4-13-3-9-18(25)17(23)11-13/h3,5-9,11,16,20-21H,4,10,12H2,1-2H3/t16-,20-,21+/m0/s1
InChIKeyFWKJSQSJEBHKIR-ORYQWCPZSA-N
XLogP4.57
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.39
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

3-(3-bromophenyl)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 153013264
3-(3-bromo-5-fluorophenyl)-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one
CID 157497155
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
3-(3-bromo-4-methoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
CID 90589647
1-[(1S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
CID 161485775
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 157340212
1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 24617176
N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 50762391
(2S,4R)-N-[(2-bromo-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118007880
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
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-(4-chloro-3-methylphenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]propan-1-one
CID 90593024

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)[C@@H]2[C@@H](C(=O)CCc3ccc(F)c(Br)c3)N(S(=O)(=O)c3ccc(F)cc3)C[C@@H]21.
What is the InChIKey of 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?
The InChIKey is FWKJSQSJEBHKIR-ORYQWCPZSA-N. The full InChI is InChI=1S/C22H22BrF2NO3S/c1-22(2)16-12-26(30(28,29)15-7-5-14(24)6-8-15)21(20(16)22)19(27)10-4-13-3-9-18(25)17(23)11-13/h3,5-9,11,16,20-21H,4,10,12H2,1-2H3/t16-,20-,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 498.39 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158511989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).