3-(2-bromophenyl)-1-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one

C17H22BrNO3S — CID 129373865

IUPAC3-(2-bromophenyl)-1-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one
SMILESCS(=O)(=O)C1C[C@H]2CC[C@@H](C1)N2C(=O)CCc1ccccc1Br
InChIInChI=1S/C17H22BrNO3S/c1-23(21,22)15-10-13-7-8-14(11-15)19(13)17(20)9-6-12-4-2-3-5-16(12)18/h2-5,13-15H,6-11H2,1H3/t13-,14+,15?
InChIKeyNKTPXIBTNZRHFN-YIONKMFJSA-N
MW400.34 g/mol
LogP2.95
Rot. Bonds4

About 3-(2-bromophenyl)-1-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one

3-(2-bromophenyl)-1-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one (PubChem CID 129373865) has the molecular formula C17H22BrNO3S and a molecular weight of 400.34 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-bromophenyl)-1-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one
PubChem CID129373865
Molecular FormulaC17H22BrNO3S
Molecular Weight400.34 g/mol
Exact Mass399.05
IUPAC Name3-(2-bromophenyl)-1-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one
SMILESCS(=O)(=O)C1C[C@H]2CC[C@@H](C1)N2C(=O)CCc1ccccc1Br
InChIInChI=1S/C17H22BrNO3S/c1-23(21,22)15-10-13-7-8-14(11-15)19(13)17(20)9-6-12-4-2-3-5-16(12)18/h2-5,13-15H,6-11H2,1H3/t13-,14+,15?
InChIKeyNKTPXIBTNZRHFN-YIONKMFJSA-N
XLogP2.95
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(2-bromophenyl)-1-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one with MolForge

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Related Compounds

1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylpropan-1-one
CID 90590801
(2-bromophenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90591087
3-(2-bromophenyl)-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 119103755
3-(2-bromophenyl)-1-(3-ethylsulfonylazetidin-1-yl)propan-1-one
CID 121164365
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2-methylphenyl)propan-1-one
CID 62366592
1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-(2-methylphenyl)propan-1-one
CID 63764546
1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one
CID 90591396
3-methoxy-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 90590991
2-(1-methylindol-3-yl)-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 90591018
2-fluoro-N-[3-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide
CID 90590909
3-[3-[(1R,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]quinazolin-4-one
CID 129373882
2-fluoro-N-[2-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]benzenesulfonamide
CID 90590908

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-1-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one?
The IUPAC name of 3-(2-bromophenyl)-1-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one (CID 129373865) is 3-(2-bromophenyl)-1-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one.
What is the SMILES notation for 3-(2-bromophenyl)-1-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one?
The canonical SMILES for 3-(2-bromophenyl)-1-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one is CS(=O)(=O)C1C[C@H]2CC[C@@H](C1)N2C(=O)CCc1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)-1-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one?
The InChIKey is NKTPXIBTNZRHFN-YIONKMFJSA-N. The full InChI is InChI=1S/C17H22BrNO3S/c1-23(21,22)15-10-13-7-8-14(11-15)19(13)17(20)9-6-12-4-2-3-5-16(12)18/h2-5,13-15H,6-11H2,1H3/t13-,14+,15?.
What are the key properties of 3-(2-bromophenyl)-1-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one?
3-(2-bromophenyl)-1-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one has a molecular weight of 400.34 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-1-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one is sourced from PubChem (CID 129373865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).