1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone

C22H22N2O4S2 — CID 90591510

IUPAC1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone
SMILESO=C(CSc1nc2ccccc2o1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C22H22N2O4S2/c25-21(14-29-22-23-19-8-4-5-9-20(19)28-22)24-15-10-11-16(24)13-18(12-15)30(26,27)17-6-2-1-3-7-17/h1-9,15-16,18H,10-14H2
InChIKeyGOVLAPFUXLLPEB-UHFFFAOYSA-N
MW442.56 g/mol
LogP3.92
Rot. Bonds5

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

1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone (PubChem CID 90591510) has the molecular formula C22H22N2O4S2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone
PubChem CID90591510
Molecular FormulaC22H22N2O4S2
Molecular Weight442.56 g/mol
Exact Mass442.10
IUPAC Name1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone
SMILESO=C(CSc1nc2ccccc2o1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C22H22N2O4S2/c25-21(14-29-22-23-19-8-4-5-9-20(19)28-22)24-15-10-11-16(24)13-18(12-15)30(26,27)17-6-2-1-3-7-17/h1-9,15-16,18H,10-14H2
InChIKeyGOVLAPFUXLLPEB-UHFFFAOYSA-N
XLogP3.92
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]ethanone
CID 90587773
1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone
CID 90587487
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79404054
1-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-thiophen-2-ylethanone
CID 98193102
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421448
1-[2-[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 97417310
3-(benzenesulfonyl)propyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 55821968
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 2640270
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 1094264
1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(tetrazol-1-yl)ethanone
CID 90591470
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-phenylazepan-1-yl)ethanone
CID 90608361
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone
CID 9006318

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone?
The IUPAC name of 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone (CID 90591510) is 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone?
The canonical SMILES for 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone is O=C(CSc1nc2ccccc2o1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2.
What is the InChIKey of 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone?
The InChIKey is GOVLAPFUXLLPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S2/c25-21(14-29-22-23-19-8-4-5-9-20(19)28-22)24-15-10-11-16(24)13-18(12-15)30(26,27)17-6-2-1-3-7-17/h1-9,15-16,18H,10-14H2.
What are the key properties of 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone?
1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone has a molecular weight of 442.56 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone is sourced from PubChem (CID 90591510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).