(1S,5R)-6-methyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

C16H24N2O2S — CID 133109803

IUPAC(1S,5R)-6-methyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCN1C[C@H]2CC[C@@H]1CN(Cc1ccc(S(C)(=O)=O)cc1)C2
InChIInChI=1S/C16H24N2O2S/c1-17-9-14-3-6-15(17)12-18(11-14)10-13-4-7-16(8-5-13)21(2,19)20/h4-5,7-8,14-15H,3,6,9-12H2,1-2H3/t14-,15-/m1/s1
InChIKeyAJUYBBYXBZTFPT-HUUCEWRRSA-N
MW308.45 g/mol
LogP1.62
Rot. Bonds3

About (1S,5R)-6-methyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

(1S,5R)-6-methyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 133109803) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is (1S,5R)-6-methyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5R)-6-methyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
PubChem CID133109803
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name(1S,5R)-6-methyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCN1C[C@H]2CC[C@@H]1CN(Cc1ccc(S(C)(=O)=O)cc1)C2
InChIInChI=1S/C16H24N2O2S/c1-17-9-14-3-6-15(17)12-18(11-14)10-13-4-7-16(8-5-13)21(2,19)20/h4-5,7-8,14-15H,3,6,9-12H2,1-2H3/t14-,15-/m1/s1
InChIKeyAJUYBBYXBZTFPT-HUUCEWRRSA-N
XLogP1.62
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,5S)-6-benzyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133127610
4-tert-butyl-1-[(4-methylsulfonylphenyl)methyl]piperidine
CID 58974928
[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methanol
CID 122463493
(4aS,7aS)-6-[(4-methylsulfonylphenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 155986876
(3R)-N,N-dimethyl-1-[[4-(4-methylsulfonylphenyl)phenyl]methyl]pyrrolidin-3-amine
CID 11631823
N-methyl-1-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-yl]methanamine
CID 62513794
2-(4-methylsulfonylphenyl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 70774655
(3R)-3-(4-fluorophenyl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine
CID 99943201
3-benzyl-8-(4-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane
CID 74600347
(8aR)-2-benzyl-7-[(4-methylsulfonylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75368585
N-[3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]methanesulfonamide
CID 72852202
3,3-dimethyl-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-amine
CID 120781709

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-methyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5R)-6-methyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane (CID 133109803) is (1S,5R)-6-methyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5R)-6-methyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5R)-6-methyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane is CN1C[C@H]2CC[C@@H]1CN(Cc1ccc(S(C)(=O)=O)cc1)C2.
What is the InChIKey of (1S,5R)-6-methyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is AJUYBBYXBZTFPT-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-17-9-14-3-6-15(17)12-18(11-14)10-13-4-7-16(8-5-13)21(2,19)20/h4-5,7-8,14-15H,3,6,9-12H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of (1S,5R)-6-methyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
(1S,5R)-6-methyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 308.45 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-methyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 133109803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).