1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenoxy)ethanone

C22H25NO5S — CID 90591334

IUPAC1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenoxy)ethanone
SMILESCOc1cccc(OCC(=O)N2C3CCC2CC(S(=O)(=O)c2ccccc2)C3)c1
InChIInChI=1S/C22H25NO5S/c1-27-18-6-5-7-19(14-18)28-15-22(24)23-16-10-11-17(23)13-21(12-16)29(25,26)20-8-3-2-4-9-20/h2-9,14,16-17,21H,10-13,15H2,1H3
InChIKeySTUXBGUHCVOJAU-UHFFFAOYSA-N
MW415.51 g/mol
LogP3.07
Rot. Bonds6

About 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenoxy)ethanone

1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenoxy)ethanone (PubChem CID 90591334) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenoxy)ethanone
PubChem CID90591334
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Name1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenoxy)ethanone
SMILESCOc1cccc(OCC(=O)N2C3CCC2CC(S(=O)(=O)c2ccccc2)C3)c1
InChIInChI=1S/C22H25NO5S/c1-27-18-6-5-7-19(14-18)28-15-22(24)23-16-10-11-17(23)13-21(12-16)29(25,26)20-8-3-2-4-9-20/h2-9,14,16-17,21H,10-13,15H2,1H3
InChIKeySTUXBGUHCVOJAU-UHFFFAOYSA-N
XLogP3.07
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenoxy)ethanone with MolForge

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Related Compounds

(3-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90590806
1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one
CID 90591396
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone
CID 121140177
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylphenyl)methanone
CID 90591538
1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-phenoxyethanone
CID 90615849
2-methoxy-1-[(3S)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone
CID 110211601
2-methoxy-1-[(1R,3S,4R)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone
CID 98057140
1-[2-[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 97417310
methyl 2-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate
CID 90591494
1-[(1R,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 45268762
1-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-thiophen-2-ylethanone
CID 98193102
benzyl N-[2-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]carbamate
CID 98193021

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenoxy)ethanone?
The IUPAC name of 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenoxy)ethanone (CID 90591334) is 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenoxy)ethanone.
What is the SMILES notation for 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenoxy)ethanone?
The canonical SMILES for 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenoxy)ethanone is COc1cccc(OCC(=O)N2C3CCC2CC(S(=O)(=O)c2ccccc2)C3)c1.
What is the InChIKey of 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenoxy)ethanone?
The InChIKey is STUXBGUHCVOJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-27-18-6-5-7-19(14-18)28-15-22(24)23-16-10-11-17(23)13-21(12-16)29(25,26)20-8-3-2-4-9-20/h2-9,14,16-17,21H,10-13,15H2,1H3.
What are the key properties of 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenoxy)ethanone?
1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenoxy)ethanone has a molecular weight of 415.51 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenoxy)ethanone is sourced from PubChem (CID 90591334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).