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

C15H19N3O2S — CID 61234615

IUPAC3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonylmethyl]benzonitrile
SMILESN#Cc1cccc(CS(=O)(=O)N2C3CCC2CC(N)C3)c1
InChIInChI=1S/C15H19N3O2S/c16-9-11-2-1-3-12(6-11)10-21(19,20)18-14-4-5-15(18)8-13(17)7-14/h1-3,6,13-15H,4-5,7-8,10,17H2
InChIKeyBXJMLBXSLLQOKR-UHFFFAOYSA-N
MW305.40 g/mol
LogP1.34
Rot. Bonds3

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

3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonylmethyl]benzonitrile (PubChem CID 61234615) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonylmethyl]benzonitrile
PubChem CID61234615
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonylmethyl]benzonitrile
SMILESN#Cc1cccc(CS(=O)(=O)N2C3CCC2CC(N)C3)c1
InChIInChI=1S/C15H19N3O2S/c16-9-11-2-1-3-12(6-11)10-21(19,20)18-14-4-5-15(18)8-13(17)7-14/h1-3,6,13-15H,4-5,7-8,10,17H2
InChIKeyBXJMLBXSLLQOKR-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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Related Compounds

4-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonylmethyl]benzonitrile
CID 61235724
3-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile
CID 67276098
3-[[2-(aminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 115312346
3-[(3-amino-4-methylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile
CID 103576343
3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 66260603
N-(4-aminocyclohexyl)-1-(3-cyanophenyl)-N-methylmethanesulfonamide
CID 79113614
3-[(3-amino-4-methylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride
CID 120585487
3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonylmethyl]benzonitrile
CID 43598055
3-[(2-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 63846561
3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 43589681
3-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]sulfonylmethyl]benzonitrile
CID 124740854
(2S,4S)-1-[(3-cyanophenyl)methylsulfonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713529

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonylmethyl]benzonitrile?
The IUPAC name of 3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonylmethyl]benzonitrile (CID 61234615) is 3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonylmethyl]benzonitrile.
What is the SMILES notation for 3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonylmethyl]benzonitrile?
The canonical SMILES for 3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonylmethyl]benzonitrile is N#Cc1cccc(CS(=O)(=O)N2C3CCC2CC(N)C3)c1.
What is the InChIKey of 3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonylmethyl]benzonitrile?
The InChIKey is BXJMLBXSLLQOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c16-9-11-2-1-3-12(6-11)10-21(19,20)18-14-4-5-15(18)8-13(17)7-14/h1-3,6,13-15H,4-5,7-8,10,17H2.
What are the key properties of 3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonylmethyl]benzonitrile?
3-[(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 3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonylmethyl]benzonitrile is sourced from PubChem (CID 61234615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).