1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-propan-2-ylsulfonylphenyl)ethanone

C17H23NO4S — CID 71795948

IUPAC1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-propan-2-ylsulfonylphenyl)ethanone
SMILESCC(C)S(=O)(=O)c1ccc(CC(=O)N2C3CCC2COC3)cc1
InChIInChI=1S/C17H23NO4S/c1-12(2)23(20,21)16-7-3-13(4-8-16)9-17(19)18-14-5-6-15(18)11-22-10-14/h3-4,7-8,12,14-15H,5-6,9-11H2,1-2H3
InChIKeyZYGOKBUOOLOFAM-UHFFFAOYSA-N
MW337.44 g/mol
LogP1.80
Rot. Bonds4

About 1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-propan-2-ylsulfonylphenyl)ethanone

1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-propan-2-ylsulfonylphenyl)ethanone (PubChem CID 71795948) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is 1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-propan-2-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-propan-2-ylsulfonylphenyl)ethanone
PubChem CID71795948
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-propan-2-ylsulfonylphenyl)ethanone
SMILESCC(C)S(=O)(=O)c1ccc(CC(=O)N2C3CCC2COC3)cc1
InChIInChI=1S/C17H23NO4S/c1-12(2)23(20,21)16-7-3-13(4-8-16)9-17(19)18-14-5-6-15(18)11-22-10-14/h3-4,7-8,12,14-15H,5-6,9-11H2,1-2H3
InChIKeyZYGOKBUOOLOFAM-UHFFFAOYSA-N
XLogP1.80
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-propan-2-ylsulfonylphenyl)ethanone?
The IUPAC name of 1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-propan-2-ylsulfonylphenyl)ethanone (CID 71795948) is 1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-propan-2-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-propan-2-ylsulfonylphenyl)ethanone?
The canonical SMILES for 1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-propan-2-ylsulfonylphenyl)ethanone is CC(C)S(=O)(=O)c1ccc(CC(=O)N2C3CCC2COC3)cc1.
What is the InChIKey of 1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-propan-2-ylsulfonylphenyl)ethanone?
The InChIKey is ZYGOKBUOOLOFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-12(2)23(20,21)16-7-3-13(4-8-16)9-17(19)18-14-5-6-15(18)11-22-10-14/h3-4,7-8,12,14-15H,5-6,9-11H2,1-2H3.
What are the key properties of 1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-propan-2-ylsulfonylphenyl)ethanone?
1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-propan-2-ylsulfonylphenyl)ethanone has a molecular weight of 337.44 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-propan-2-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 71795948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).