7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-amine

C14H20N2O2S — CID 122235336

IUPAC7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-amine
SMILESNC1C2CN(Cc3ccccc3)CC1CS(=O)(=O)C2
InChIInChI=1S/C14H20N2O2S/c15-14-12-7-16(6-11-4-2-1-3-5-11)8-13(14)10-19(17,18)9-12/h1-5,12-14H,6-10,15H2
InChIKeyOAXAHCOFWJHZLV-UHFFFAOYSA-N
MW280.39 g/mol
LogP0.49
Rot. Bonds2

About 7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-amine

7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-amine (PubChem CID 122235336) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-amine.

Molecular Properties

Compound Name7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-amine
PubChem CID122235336
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-amine
SMILESNC1C2CN(Cc3ccccc3)CC1CS(=O)(=O)C2
InChIInChI=1S/C14H20N2O2S/c15-14-12-7-16(6-11-4-2-1-3-5-11)8-13(14)10-19(17,18)9-12/h1-5,12-14H,6-10,15H2
InChIKeyOAXAHCOFWJHZLV-UHFFFAOYSA-N
XLogP0.49
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-ol
CID 58414535
3-benzyl-3-azabicyclo[3.1.1]heptan-6-amine;dihydrochloride
CID 154704150
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
7-benzyl-3λ6-thia-7,9-diazabicyclo[3.3.2]decane 3,3-dioxide
CID 86812418
(3S,5R)-1-benzyl-3,5-dimethylpiperidin-4-amine
CID 92979356
(3aR,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide
CID 53497340
3-benzyl-3-azabicyclo[3.2.1]octan-8-amine;(2S)-2-hydroxy-2-phenylacetic acid
CID 163621098
(4S)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 71742370
(3aR,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 59011511
(3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium
CID 51614151
1-benzyl-3,4-diphenylpyrrolidine
CID 5136126

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-amine?
The IUPAC name of 7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-amine (CID 122235336) is 7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-amine.
What is the SMILES notation for 7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-amine?
The canonical SMILES for 7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-amine is NC1C2CN(Cc3ccccc3)CC1CS(=O)(=O)C2.
What is the InChIKey of 7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-amine?
The InChIKey is OAXAHCOFWJHZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c15-14-12-7-16(6-11-4-2-1-3-5-11)8-13(14)10-19(17,18)9-12/h1-5,12-14H,6-10,15H2.
What are the key properties of 7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-amine?
7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-amine has a molecular weight of 280.39 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-amine is sourced from PubChem (CID 122235336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).