1-[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]-2-(benzenesulfinyl)ethanone

C14H17NO2S — CID 57210221

IUPAC1-[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]-2-(benzenesulfinyl)ethanone
SMILESO=C(CS(=O)c1ccccc1)[C@@H]1CN2CC[C@H]1C2
InChIInChI=1S/C14H17NO2S/c16-14(13-9-15-7-6-11(13)8-15)10-18(17)12-4-2-1-3-5-12/h1-5,11,13H,6-10H2/t11-,13+,18?/m0/s1
InChIKeyLRQQWWKMKCSAFH-CSLLPBONSA-N
MW263.36 g/mol
LogP1.32
Rot. Bonds4

About 1-[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]-2-(benzenesulfinyl)ethanone

1-[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]-2-(benzenesulfinyl)ethanone (PubChem CID 57210221) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 1-[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]-2-(benzenesulfinyl)ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]-2-(benzenesulfinyl)ethanone
PubChem CID57210221
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name1-[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]-2-(benzenesulfinyl)ethanone
SMILESO=C(CS(=O)c1ccccc1)[C@@H]1CN2CC[C@H]1C2
InChIInChI=1S/C14H17NO2S/c16-14(13-9-15-7-6-11(13)8-15)10-18(17)12-4-2-1-3-5-12/h1-5,11,13H,6-10H2/t11-,13+,18?/m0/s1
InChIKeyLRQQWWKMKCSAFH-CSLLPBONSA-N
XLogP1.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[(3R,4S)-1-azabicyclo[2.2.1]heptan-3-yl]ethanone
CID 131859028
(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carboxylic acid;hydrobromide
CID 67402613
2-[(S)-(4-methylphenyl)sulfinyl]-1-[(1R,2S)-2-(2-phenylethyl)cyclopropyl]ethanone
CID 51032134
3-(1-azabicyclo[2.2.2]octan-3-yl)-3-oxopropanal
CID 19432884
2-(benzenesulfinyl)-N,N-dimethylacetamide
CID 25183887
(3R)-N-[4-[4-(benzylsulfonylamino)phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;hydrochloride
CID 11375684
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzylcarbamate
CID 144638928
[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl 2-phenylacetate
CID 145196391
N-[(3R,4R)-1-azabicyclo[2.2.1]heptan-3-yl]-5-phenylfuran-2-carboxamide
CID 59113576
benzyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-benzylcarbamate
CID 175103285
(2S)-2-(benzenesulfinylmethyl)oxirane
CID 130493494
3-hydroxy-1-azabicyclo[3.2.1]octane-4-carboxylic acid
CID 105434705

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]-2-(benzenesulfinyl)ethanone?
The IUPAC name of 1-[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]-2-(benzenesulfinyl)ethanone (CID 57210221) is 1-[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]-2-(benzenesulfinyl)ethanone.
What is the SMILES notation for 1-[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]-2-(benzenesulfinyl)ethanone?
The canonical SMILES for 1-[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]-2-(benzenesulfinyl)ethanone is O=C(CS(=O)c1ccccc1)[C@@H]1CN2CC[C@H]1C2.
What is the InChIKey of 1-[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]-2-(benzenesulfinyl)ethanone?
The InChIKey is LRQQWWKMKCSAFH-CSLLPBONSA-N. The full InChI is InChI=1S/C14H17NO2S/c16-14(13-9-15-7-6-11(13)8-15)10-18(17)12-4-2-1-3-5-12/h1-5,11,13H,6-10H2/t11-,13+,18?/m0/s1.
What are the key properties of 1-[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]-2-(benzenesulfinyl)ethanone?
1-[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]-2-(benzenesulfinyl)ethanone has a molecular weight of 263.36 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]-2-(benzenesulfinyl)ethanone is sourced from PubChem (CID 57210221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).