2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzonitrile

C13H14N2O3S — CID 66371644

IUPAC2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CC2CCC(C1)O2
InChIInChI=1S/C13H14N2O3S/c14-7-10-3-1-2-4-13(10)19(16,17)15-8-11-5-6-12(9-15)18-11/h1-4,11-12H,5-6,8-9H2
InChIKeyNVIIAAXOMIAUAW-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.11
Rot. Bonds2

About 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzonitrile

2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzonitrile (PubChem CID 66371644) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzonitrile.

Molecular Properties

Compound Name2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzonitrile
PubChem CID66371644
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CC2CCC(C1)O2
InChIInChI=1S/C13H14N2O3S/c14-7-10-3-1-2-4-13(10)19(16,17)15-8-11-5-6-12(9-15)18-11/h1-4,11-12H,5-6,8-9H2
InChIKeyNVIIAAXOMIAUAW-UHFFFAOYSA-N
XLogP1.11
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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2-(3-methyl-4-phenylpyrrolidin-1-yl)sulfonylbenzonitrile
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1-[1-(2-cyanophenyl)sulfonylazetidin-3-yl]piperidine-4-carboxamide
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2-(3-methyl-4-oxopiperidin-1-yl)sulfonylbenzonitrile
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2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
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2-[(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]benzonitrile
CID 131703118
5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophene-2-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzonitrile?
The IUPAC name of 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzonitrile (CID 66371644) is 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzonitrile.
What is the SMILES notation for 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzonitrile?
The canonical SMILES for 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzonitrile is N#Cc1ccccc1S(=O)(=O)N1CC2CCC(C1)O2.
What is the InChIKey of 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzonitrile?
The InChIKey is NVIIAAXOMIAUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c14-7-10-3-1-2-4-13(10)19(16,17)15-8-11-5-6-12(9-15)18-11/h1-4,11-12H,5-6,8-9H2.
What are the key properties of 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzonitrile?
2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzonitrile has a molecular weight of 278.33 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzonitrile is sourced from PubChem (CID 66371644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).