7-benzyl-3λ6-thia-7,9-diazabicyclo[3.3.2]decane 3,3-dioxide

C14H20N2O2S — CID 86812418

IUPAC7-benzyl-3λ6-thia-7,9-diazabicyclo[3.3.2]decane 3,3-dioxide
SMILESO=S1(=O)CC2CNC(CN(Cc3ccccc3)C2)C1
InChIInChI=1S/C14H20N2O2S/c17-19(18)10-13-6-15-14(11-19)9-16(8-13)7-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2
InChIKeyTUPRDPNYLAQEHT-UHFFFAOYSA-N
MW280.39 g/mol
LogP0.50
Rot. Bonds2

About 7-benzyl-3λ6-thia-7,9-diazabicyclo[3.3.2]decane 3,3-dioxide

7-benzyl-3λ6-thia-7,9-diazabicyclo[3.3.2]decane 3,3-dioxide (PubChem CID 86812418) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 7-benzyl-3λ6-thia-7,9-diazabicyclo[3.3.2]decane 3,3-dioxide.

Molecular Properties

Compound Name7-benzyl-3λ6-thia-7,9-diazabicyclo[3.3.2]decane 3,3-dioxide
PubChem CID86812418
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name7-benzyl-3λ6-thia-7,9-diazabicyclo[3.3.2]decane 3,3-dioxide
SMILESO=S1(=O)CC2CNC(CN(Cc3ccccc3)C2)C1
InChIInChI=1S/C14H20N2O2S/c17-19(18)10-13-6-15-14(11-19)9-16(8-13)7-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2
InChIKeyTUPRDPNYLAQEHT-UHFFFAOYSA-N
XLogP0.50
TPSA49.41 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 ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-3,6-diazabicyclo[3.2.1]octane
CID 67130828
7-benzyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 105491534
7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-amine
CID 122235336
7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-ol
CID 58414535
(1S,5S)-3-benzyl-3,6-diazabicyclo[3.1.1]heptane
CID 98061344
1-benzyl-3,4-diphenylpyrrolidine
CID 5136126
(3R,5R)-1-benzyl-3,5-dimethylpiperidin-4-one
CID 56828035
(3S,5S)-1-benzyl-4-chloro-3,5-dimethylpiperidine
CID 97176894
1-benzylazetidine-3-sulfonamide
CID 137403810
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
3-benzyl-3-azabicyclo[3.1.1]heptan-6-one
CID 47003605

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3λ6-thia-7,9-diazabicyclo[3.3.2]decane 3,3-dioxide?
The IUPAC name of 7-benzyl-3λ6-thia-7,9-diazabicyclo[3.3.2]decane 3,3-dioxide (CID 86812418) is 7-benzyl-3λ6-thia-7,9-diazabicyclo[3.3.2]decane 3,3-dioxide.
What is the SMILES notation for 7-benzyl-3λ6-thia-7,9-diazabicyclo[3.3.2]decane 3,3-dioxide?
The canonical SMILES for 7-benzyl-3λ6-thia-7,9-diazabicyclo[3.3.2]decane 3,3-dioxide is O=S1(=O)CC2CNC(CN(Cc3ccccc3)C2)C1.
What is the InChIKey of 7-benzyl-3λ6-thia-7,9-diazabicyclo[3.3.2]decane 3,3-dioxide?
The InChIKey is TUPRDPNYLAQEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c17-19(18)10-13-6-15-14(11-19)9-16(8-13)7-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2.
What are the key properties of 7-benzyl-3λ6-thia-7,9-diazabicyclo[3.3.2]decane 3,3-dioxide?
7-benzyl-3λ6-thia-7,9-diazabicyclo[3.3.2]decane 3,3-dioxide has a molecular weight of 280.39 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3λ6-thia-7,9-diazabicyclo[3.3.2]decane 3,3-dioxide is sourced from PubChem (CID 86812418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).