6-(3-bromophenyl)-8-[4-(trifluoromethyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-one

C20H17BrF3NO3S — CID 162601458

IUPAC6-(3-bromophenyl)-8-[4-(trifluoromethyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2CC(c3cccc(Br)c3)C(C1)N2S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17BrF3NO3S/c21-14-3-1-2-12(8-14)18-10-15-9-16(26)11-19(18)25(15)29(27,28)17-6-4-13(5-7-17)20(22,23)24/h1-8,15,18-19H,9-11H2
InChIKeyUNGYRPUPMPUPBW-UHFFFAOYSA-N
MW488.33 g/mol
LogP4.75
Rot. Bonds3

About 6-(3-bromophenyl)-8-[4-(trifluoromethyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-one

6-(3-bromophenyl)-8-[4-(trifluoromethyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 162601458) has the molecular formula C20H17BrF3NO3S and a molecular weight of 488.33 g/mol. Its IUPAC name is 6-(3-bromophenyl)-8-[4-(trifluoromethyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name6-(3-bromophenyl)-8-[4-(trifluoromethyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-one
PubChem CID162601458
Molecular FormulaC20H17BrF3NO3S
Molecular Weight488.33 g/mol
Exact Mass487.01
IUPAC Name6-(3-bromophenyl)-8-[4-(trifluoromethyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2CC(c3cccc(Br)c3)C(C1)N2S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17BrF3NO3S/c21-14-3-1-2-12(8-14)18-10-15-9-16(26)11-19(18)25(15)29(27,28)17-6-4-13(5-7-17)20(22,23)24/h1-8,15,18-19H,9-11H2
InChIKeyUNGYRPUPMPUPBW-UHFFFAOYSA-N
XLogP4.75
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.33
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-(3-bromophenyl)-8-[4-(trifluoromethyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(3-bromophenyl)-9-[4-(trifluoromethyl)phenyl]sulfonyl-9-azabicyclo[3.3.1]nonan-3-one
CID 67303216
10-(3-bromophenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
CID 45279889
2-(3-bromophenyl)-5-(trifluoromethyl)-2,3-dihydro-1H-indene
CID 172603248
1-[3-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 32937290
(1R,8S)-1-(3-bromophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 101479998
(1S)-3-bromo-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 70836140
2-(3-bromophenyl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]cyclopropane-1-carboxamide
CID 49161237
1-(4-tert-butylphenyl)sulfonyl-4-[5-[3-(trifluoromethyl)phenyl]pyrazolidin-3-yl]piperidine
CID 52953744
1-[2-(4-methylsulfonylphenyl)cyclopropyl]-4-(trifluoromethyl)benzene
CID 91052710
1-(cyclopropylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 87024873
2-N-[4-[12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]phenyl]cyclohexane-1,2-diamine
CID 45279792
1-(4-methylphenyl)sulfonyl-2-[3-(trifluoromethyl)phenyl]aziridine
CID 59485705

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromophenyl)-8-[4-(trifluoromethyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of 6-(3-bromophenyl)-8-[4-(trifluoromethyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-one (CID 162601458) is 6-(3-bromophenyl)-8-[4-(trifluoromethyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 6-(3-bromophenyl)-8-[4-(trifluoromethyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 6-(3-bromophenyl)-8-[4-(trifluoromethyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-one is O=C1CC2CC(c3cccc(Br)c3)C(C1)N2S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-(3-bromophenyl)-8-[4-(trifluoromethyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is UNGYRPUPMPUPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF3NO3S/c21-14-3-1-2-12(8-14)18-10-15-9-16(26)11-19(18)25(15)29(27,28)17-6-4-13(5-7-17)20(22,23)24/h1-8,15,18-19H,9-11H2.
What are the key properties of 6-(3-bromophenyl)-8-[4-(trifluoromethyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-one?
6-(3-bromophenyl)-8-[4-(trifluoromethyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 488.33 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromophenyl)-8-[4-(trifluoromethyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 162601458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).