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

C14H19NO3S — CID 58414535

IUPAC7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-ol
SMILESO=S1(=O)CC2CN(Cc3ccccc3)CC(C1)C2O
InChIInChI=1S/C14H19NO3S/c16-14-12-7-15(6-11-4-2-1-3-5-11)8-13(14)10-19(17,18)9-12/h1-5,12-14,16H,6-10H2
InChIKeyWGQNFAJGOPSXRT-UHFFFAOYSA-N
MW281.38 g/mol
LogP0.52
Rot. Bonds2

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

7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 58414535) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-ol
PubChem CID58414535
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-ol
SMILESO=S1(=O)CC2CN(Cc3ccccc3)CC(C1)C2O
InChIInChI=1S/C14H19NO3S/c16-14-12-7-15(6-11-4-2-1-3-5-11)8-13(14)10-19(17,18)9-12/h1-5,12-14,16H,6-10H2
InChIKeyWGQNFAJGOPSXRT-UHFFFAOYSA-N
XLogP0.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-amine
CID 122235336
(1S,5S)-3-benzyl-3-azabicyclo[3.2.1]octan-8-ol
CID 24823154
1-benzylazepane-3,4,5,6-tetrol
CID 18417354
(3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol
CID 10824756
(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
(1S,5S)-3-benzyl-3-azabicyclo[3.1.1]heptane-6-carboxylic acid
CID 98105075
(1S,5S,8R)-3-benzyl-6-oxa-3-azabicyclo[3.2.1]octan-8-ol
CID 98010122
(1R,5R,6S,7R)-3-benzyl-7-(hydroxymethyl)-3-azabicyclo[3.2.1]octan-6-ol
CID 167380998
(3aR,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide
CID 53497340
(3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium
CID 51614151

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of 7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-ol (CID 58414535) is 7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for 7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for 7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-ol is O=S1(=O)CC2CN(Cc3ccccc3)CC(C1)C2O.
What is the InChIKey of 7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-ol?
The InChIKey is WGQNFAJGOPSXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c16-14-12-7-15(6-11-4-2-1-3-5-11)8-13(14)10-19(17,18)9-12/h1-5,12-14,16H,6-10H2.
What are the key properties of 7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-ol?
7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-ol has a molecular weight of 281.38 g/mol, XLogP of 0.52, 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-ol is sourced from PubChem (CID 58414535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).