(1R,5R)-6-benzyl-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane

C15H22N2O2S — CID 70739460

IUPAC(1R,5R)-6-benzyl-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
SMILESCS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1ccccc1)C2
InChIInChI=1S/C15H22N2O2S/c1-20(18,19)17-11-14-7-8-15(12-17)16(10-14)9-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3/t14-,15-/m1/s1
InChIKeyGSLAGDHMSMDZNE-HUUCEWRRSA-N
MW294.42 g/mol
LogP1.54
Rot. Bonds3

About (1R,5R)-6-benzyl-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane

(1R,5R)-6-benzyl-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 70739460) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is (1R,5R)-6-benzyl-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1R,5R)-6-benzyl-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
PubChem CID70739460
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name(1R,5R)-6-benzyl-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
SMILESCS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1ccccc1)C2
InChIInChI=1S/C15H22N2O2S/c1-20(18,19)17-11-14-7-8-15(12-17)16(10-14)9-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3/t14-,15-/m1/s1
InChIKeyGSLAGDHMSMDZNE-HUUCEWRRSA-N
XLogP1.54
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzonitrile
CID 133109786
6-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
CID 156607243
4-[3-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenyl]morpholine
CID 133124400
(1R,5S)-6-benzyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133127610
5-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 72864758
(1R,5R)-3-methylsulfonyl-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 70715281
(1R,5R)-6-(1-benzofuran-2-ylmethyl)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
CID 72885741
(1S,5S)-6-benzyl-N-ethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133122401
(1R,5R)-6-benzyl-N-methyl-N-phenyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 70783270
1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-methoxyethanone
CID 133123736
2-[5-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]furan-2-yl]benzonitrile
CID 133122364
(3aR,6aR)-2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 129355444

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-6-benzyl-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1R,5R)-6-benzyl-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane (CID 70739460) is (1R,5R)-6-benzyl-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1R,5R)-6-benzyl-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1R,5R)-6-benzyl-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane is CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1ccccc1)C2.
What is the InChIKey of (1R,5R)-6-benzyl-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is GSLAGDHMSMDZNE-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-20(18,19)17-11-14-7-8-15(12-17)16(10-14)9-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3/t14-,15-/m1/s1.
What are the key properties of (1R,5R)-6-benzyl-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane?
(1R,5R)-6-benzyl-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 294.42 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-6-benzyl-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 70739460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).