4-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonylmethyl]benzonitrile

C15H19N3O2S — CID 61235724

IUPAC4-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonylmethyl]benzonitrile
SMILESN#Cc1ccc(CS(=O)(=O)N2C3CCC2CC(N)C3)cc1
InChIInChI=1S/C15H19N3O2S/c16-9-11-1-3-12(4-2-11)10-21(19,20)18-14-5-6-15(18)8-13(17)7-14/h1-4,13-15H,5-8,10,17H2
InChIKeyKDEIAEINRZFJJI-UHFFFAOYSA-N
MW305.40 g/mol
LogP1.34
Rot. Bonds3

About 4-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonylmethyl]benzonitrile

4-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonylmethyl]benzonitrile (PubChem CID 61235724) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonylmethyl]benzonitrile
PubChem CID61235724
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name4-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonylmethyl]benzonitrile
SMILESN#Cc1ccc(CS(=O)(=O)N2C3CCC2CC(N)C3)cc1
InChIInChI=1S/C15H19N3O2S/c16-9-11-1-3-12(4-2-11)10-21(19,20)18-14-5-6-15(18)8-13(17)7-14/h1-4,13-15H,5-8,10,17H2
InChIKeyKDEIAEINRZFJJI-UHFFFAOYSA-N
XLogP1.34
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonylmethyl]benzonitrile?
The IUPAC name of 4-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonylmethyl]benzonitrile (CID 61235724) is 4-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonylmethyl]benzonitrile.
What is the SMILES notation for 4-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonylmethyl]benzonitrile?
The canonical SMILES for 4-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonylmethyl]benzonitrile is N#Cc1ccc(CS(=O)(=O)N2C3CCC2CC(N)C3)cc1.
What is the InChIKey of 4-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonylmethyl]benzonitrile?
The InChIKey is KDEIAEINRZFJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c16-9-11-1-3-12(4-2-11)10-21(19,20)18-14-5-6-15(18)8-13(17)7-14/h1-4,13-15H,5-8,10,17H2.
What are the key properties of 4-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonylmethyl]benzonitrile?
4-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonylmethyl]benzonitrile has a molecular weight of 305.40 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonylmethyl]benzonitrile is sourced from PubChem (CID 61235724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).