4-[(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]benzonitrile

C15H18N2O3S — CID 122255640

IUPAC4-[(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]benzonitrile
SMILESCOC1CC2CCC(C1)N2S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C15H18N2O3S/c1-20-14-8-12-4-5-13(9-14)17(12)21(18,19)15-6-2-11(10-16)3-7-15/h2-3,6-7,12-14H,4-5,8-9H2,1H3
InChIKeyAEDANGVCQCNZGB-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.89
Rot. Bonds3

About 4-[(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]benzonitrile

4-[(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]benzonitrile (PubChem CID 122255640) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 4-[(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]benzonitrile
PubChem CID122255640
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name4-[(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]benzonitrile
SMILESCOC1CC2CCC(C1)N2S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C15H18N2O3S/c1-20-14-8-12-4-5-13(9-14)17(12)21(18,19)15-6-2-11(10-16)3-7-15/h2-3,6-7,12-14H,4-5,8-9H2,1H3
InChIKeyAEDANGVCQCNZGB-UHFFFAOYSA-N
XLogP1.89
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]benzonitrile?
The IUPAC name of 4-[(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]benzonitrile (CID 122255640) is 4-[(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]benzonitrile.
What is the SMILES notation for 4-[(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]benzonitrile?
The canonical SMILES for 4-[(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]benzonitrile is COC1CC2CCC(C1)N2S(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]benzonitrile?
The InChIKey is AEDANGVCQCNZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-20-14-8-12-4-5-13(9-14)17(12)21(18,19)15-6-2-11(10-16)3-7-15/h2-3,6-7,12-14H,4-5,8-9H2,1H3.
What are the key properties of 4-[(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]benzonitrile?
4-[(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]benzonitrile has a molecular weight of 306.39 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]benzonitrile is sourced from PubChem (CID 122255640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).