8-(5-ethylthiophen-2-yl)sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane

C12H17NO3S2 — CID 71795956

IUPAC8-(5-ethylthiophen-2-yl)sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane
SMILESCCc1ccc(S(=O)(=O)N2C3CCC2COC3)s1
InChIInChI=1S/C12H17NO3S2/c1-2-11-5-6-12(17-11)18(14,15)13-9-3-4-10(13)8-16-7-9/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyKYCRZPOJJXJYBH-UHFFFAOYSA-N
MW287.41 g/mol
LogP1.86
Rot. Bonds3

About 8-(5-ethylthiophen-2-yl)sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane

8-(5-ethylthiophen-2-yl)sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane (PubChem CID 71795956) has the molecular formula C12H17NO3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 8-(5-ethylthiophen-2-yl)sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-(5-ethylthiophen-2-yl)sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane
PubChem CID71795956
Molecular FormulaC12H17NO3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC Name8-(5-ethylthiophen-2-yl)sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane
SMILESCCc1ccc(S(=O)(=O)N2C3CCC2COC3)s1
InChIInChI=1S/C12H17NO3S2/c1-2-11-5-6-12(17-11)18(14,15)13-9-3-4-10(13)8-16-7-9/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyKYCRZPOJJXJYBH-UHFFFAOYSA-N
XLogP1.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,5S)-3-(benzenesulfonyl)-8-(5-ethylthiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 97415162
1-(5-ethylthiophen-2-yl)sulfonyl-2,6-dimethylpiperazine
CID 63910226
1-(5-ethylthiophen-2-yl)sulfonyl-4-methylpiperidine
CID 110755253
4-bromo-1-(5-ethylthiophen-2-yl)sulfonylpiperidine
CID 80673139
2-ethyl-1-(5-ethylthiophen-2-yl)sulfonylpyrrolidine
CID 110429024
5-ethylthiophene-2-sulfonyl bromide
CID 119092797
3-(chloromethyl)-1-(5-ethylthiophen-2-yl)sulfonylpyrrolidine
CID 63400980
1-[1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119991256
1-(1-cyclopropylethyl)-4-(5-ethylthiophen-2-yl)sulfonylpiperazine
CID 110708849
2-(5-ethylthiophen-2-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
CID 120583874
(2S)-1-(5-ethylthiophen-2-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 61151107
4-chloro-1-(5-ethylthiophen-2-yl)sulfonyl-3-methylpiperidine
CID 114683624

Frequently Asked Questions

What is the IUPAC name of 8-(5-ethylthiophen-2-yl)sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-(5-ethylthiophen-2-yl)sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane (CID 71795956) is 8-(5-ethylthiophen-2-yl)sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-(5-ethylthiophen-2-yl)sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-(5-ethylthiophen-2-yl)sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane is CCc1ccc(S(=O)(=O)N2C3CCC2COC3)s1.
What is the InChIKey of 8-(5-ethylthiophen-2-yl)sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane?
The InChIKey is KYCRZPOJJXJYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S2/c1-2-11-5-6-12(17-11)18(14,15)13-9-3-4-10(13)8-16-7-9/h5-6,9-10H,2-4,7-8H2,1H3.
What are the key properties of 8-(5-ethylthiophen-2-yl)sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane?
8-(5-ethylthiophen-2-yl)sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane has a molecular weight of 287.41 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-ethylthiophen-2-yl)sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 71795956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).