(1S,5R)-3-methylsulfonyl-6-pyridin-3-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane

C13H19N3O4S2 — CID 70744746

IUPAC(1S,5R)-3-methylsulfonyl-6-pyridin-3-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
SMILESCS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(S(=O)(=O)c1cccnc1)C2
InChIInChI=1S/C13H19N3O4S2/c1-21(17,18)15-8-11-4-5-12(10-15)16(9-11)22(19,20)13-3-2-6-14-7-13/h2-3,6-7,11-12H,4-5,8-10H2,1H3/t11-,12+/m0/s1
InChIKeyYTWHRHSQCMHPRY-NWDGAFQWSA-N
MW345.45 g/mol
LogP0.13
Rot. Bonds3

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

(1S,5R)-3-methylsulfonyl-6-pyridin-3-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 70744746) has the molecular formula C13H19N3O4S2 and a molecular weight of 345.45 g/mol. Its IUPAC name is (1S,5R)-3-methylsulfonyl-6-pyridin-3-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5R)-3-methylsulfonyl-6-pyridin-3-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
PubChem CID70744746
Molecular FormulaC13H19N3O4S2
Molecular Weight345.45 g/mol
Exact Mass345.08
IUPAC Name(1S,5R)-3-methylsulfonyl-6-pyridin-3-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
SMILESCS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(S(=O)(=O)c1cccnc1)C2
InChIInChI=1S/C13H19N3O4S2/c1-21(17,18)15-8-11-4-5-12(10-15)16(9-11)22(19,20)13-3-2-6-14-7-13/h2-3,6-7,11-12H,4-5,8-10H2,1H3/t11-,12+/m0/s1
InChIKeyYTWHRHSQCMHPRY-NWDGAFQWSA-N
XLogP0.13
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,5R)-3-methylsulfonyl-6-pyridin-3-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane with MolForge

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Related Compounds

cyclobutyl-[(1R,5S)-6-pyridin-3-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 133119861
1-pyridin-3-ylsulfonylazetidin-3-ol
CID 63105318
2-(1-pyridin-3-ylsulfonylazetidin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 86265415
1-(1-pyridin-3-ylsulfonylazetidin-3-yl)piperazine
CID 66195772
[6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone
CID 156603157
6-methyl-1-pyridin-3-ylsulfonylpiperidine-3-carboxylic acid
CID 122083302
3-(4-bromopiperidin-1-yl)sulfonylpyridine
CID 80672721
(3R)-1-pyridin-3-ylsulfonylpyrrolidin-3-amine;hydrochloride
CID 119962668
9-pyridin-3-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719570
(3R,6R)-6-methyl-1-pyridin-3-ylsulfonylpiperidine-3-carboxamide
CID 95663554
[(1R,5S)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone
CID 133126975
3-methyl-1-pyridin-3-ylsulfonylpyrrolidine-2-carboxylic acid
CID 104937269

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-methylsulfonyl-6-pyridin-3-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5R)-3-methylsulfonyl-6-pyridin-3-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane (CID 70744746) is (1S,5R)-3-methylsulfonyl-6-pyridin-3-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5R)-3-methylsulfonyl-6-pyridin-3-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5R)-3-methylsulfonyl-6-pyridin-3-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane is CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(S(=O)(=O)c1cccnc1)C2.
What is the InChIKey of (1S,5R)-3-methylsulfonyl-6-pyridin-3-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is YTWHRHSQCMHPRY-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H19N3O4S2/c1-21(17,18)15-8-11-4-5-12(10-15)16(9-11)22(19,20)13-3-2-6-14-7-13/h2-3,6-7,11-12H,4-5,8-10H2,1H3/t11-,12+/m0/s1.
What are the key properties of (1S,5R)-3-methylsulfonyl-6-pyridin-3-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane?
(1S,5R)-3-methylsulfonyl-6-pyridin-3-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 345.45 g/mol, XLogP of 0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-methylsulfonyl-6-pyridin-3-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 70744746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).