1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylpropan-1-one

C17H23NO3S — CID 90590801

IUPAC1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylpropan-1-one
SMILESCS(=O)(=O)C1CC2CCC(C1)N2C(=O)CCc1ccccc1
InChIInChI=1S/C17H23NO3S/c1-22(20,21)16-11-14-8-9-15(12-16)18(14)17(19)10-7-13-5-3-2-4-6-13/h2-6,14-16H,7-12H2,1H3
InChIKeyZIHVQBANZFRILM-UHFFFAOYSA-N
MW321.44 g/mol
LogP2.19
Rot. Bonds4

About 1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylpropan-1-one

1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylpropan-1-one (PubChem CID 90590801) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is 1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylpropan-1-one
PubChem CID90590801
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylpropan-1-one
SMILESCS(=O)(=O)C1CC2CCC(C1)N2C(=O)CCc1ccccc1
InChIInChI=1S/C17H23NO3S/c1-22(20,21)16-11-14-8-9-15(12-16)18(14)17(19)10-7-13-5-3-2-4-6-13/h2-6,14-16H,7-12H2,1H3
InChIKeyZIHVQBANZFRILM-UHFFFAOYSA-N
XLogP2.19
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-bromophenyl)-1-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 129373865
3-methoxy-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 90590991
2-fluoro-N-[3-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide
CID 90590909
3-phenyl-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 121186336
3-[3-[(1R,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]quinazolin-4-one
CID 129373882
2-(1-methylindol-3-yl)-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 90591018
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(3-methylphenyl)propan-1-one
CID 62366418
(2-bromophenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90591087
2-(3-methylsulfonylcyclobutyl)ethylbenzene
CID 142503329
N-[(1S,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylpropanamide
CID 99987386
2-cyclopentyl-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 90590789
(2,6-difluorophenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90591045

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylpropan-1-one?
The IUPAC name of 1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylpropan-1-one (CID 90590801) is 1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylpropan-1-one.
What is the SMILES notation for 1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylpropan-1-one?
The canonical SMILES for 1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylpropan-1-one is CS(=O)(=O)C1CC2CCC(C1)N2C(=O)CCc1ccccc1.
What is the InChIKey of 1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylpropan-1-one?
The InChIKey is ZIHVQBANZFRILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-22(20,21)16-11-14-8-9-15(12-16)18(14)17(19)10-7-13-5-3-2-4-6-13/h2-6,14-16H,7-12H2,1H3.
What are the key properties of 1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylpropan-1-one?
1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylpropan-1-one has a molecular weight of 321.44 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylpropan-1-one is sourced from PubChem (CID 90590801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).