(5S)-3-ethylsulfonyl-3,7-diazabicyclo[3.3.1]nonane

C9H18N2O2S — CID 163809174

IUPAC(5S)-3-ethylsulfonyl-3,7-diazabicyclo[3.3.1]nonane
SMILESCCS(=O)(=O)N1CC2CNC[C@H](C2)C1
InChIInChI=1S/C9H18N2O2S/c1-2-14(12,13)11-6-8-3-9(7-11)5-10-4-8/h8-10H,2-7H2,1H3/t8-,9?/m0/s1
InChIKeyNLTLJIOIYVPXQW-IENPIDJESA-N
MW218.32 g/mol
LogP-0.12
Rot. Bonds2

About (5S)-3-ethylsulfonyl-3,7-diazabicyclo[3.3.1]nonane

(5S)-3-ethylsulfonyl-3,7-diazabicyclo[3.3.1]nonane (PubChem CID 163809174) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is (5S)-3-ethylsulfonyl-3,7-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(5S)-3-ethylsulfonyl-3,7-diazabicyclo[3.3.1]nonane
PubChem CID163809174
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Name(5S)-3-ethylsulfonyl-3,7-diazabicyclo[3.3.1]nonane
SMILESCCS(=O)(=O)N1CC2CNC[C@H](C2)C1
InChIInChI=1S/C9H18N2O2S/c1-2-14(12,13)11-6-8-3-9(7-11)5-10-4-8/h8-10H,2-7H2,1H3/t8-,9?/m0/s1
InChIKeyNLTLJIOIYVPXQW-IENPIDJESA-N
XLogP-0.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-propan-2-ylsulfonyl-3,7-diazabicyclo[3.3.1]nonane
CID 102547987
3-(benzenesulfonyl)-3,7-diazabicyclo[3.3.1]nonane
CID 19044688
(3R,5S)-1-ethylsulfonyl-3,5-dimethylpiperazine
CID 131076534
5-(methylsulfonylmethylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 82843470
(1S,5S)-3-(2-methoxyethyl)-3,7-diazabicyclo[3.3.1]nonane
CID 98469877
(2S,6R)-4-ethylsulfonyl-4-azatricyclo[5.2.1.02,6]dec-8-ene
CID 154841528
4-ethylsulfonyl-1,2,6-trimethylpiperazine
CID 110662378
3-azabicyclo[3.1.1]heptane;ethane
CID 144510440
4-(azetidin-3-yloxy)-1-ethylsulfonylpiperidine
CID 165457594
(1R,2S,5S)-2-methyl-3-propyl-3,7-diazabicyclo[3.3.1]nonane
CID 97178647
ethyl (1R,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 58488104
3-(1-methylazetidin-3-yl)-3,7-diazabicyclo[3.3.1]nonane
CID 170375113

Frequently Asked Questions

What is the IUPAC name of (5S)-3-ethylsulfonyl-3,7-diazabicyclo[3.3.1]nonane?
The IUPAC name of (5S)-3-ethylsulfonyl-3,7-diazabicyclo[3.3.1]nonane (CID 163809174) is (5S)-3-ethylsulfonyl-3,7-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for (5S)-3-ethylsulfonyl-3,7-diazabicyclo[3.3.1]nonane?
The canonical SMILES for (5S)-3-ethylsulfonyl-3,7-diazabicyclo[3.3.1]nonane is CCS(=O)(=O)N1CC2CNC[C@H](C2)C1.
What is the InChIKey of (5S)-3-ethylsulfonyl-3,7-diazabicyclo[3.3.1]nonane?
The InChIKey is NLTLJIOIYVPXQW-IENPIDJESA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-2-14(12,13)11-6-8-3-9(7-11)5-10-4-8/h8-10H,2-7H2,1H3/t8-,9?/m0/s1.
What are the key properties of (5S)-3-ethylsulfonyl-3,7-diazabicyclo[3.3.1]nonane?
(5S)-3-ethylsulfonyl-3,7-diazabicyclo[3.3.1]nonane has a molecular weight of 218.32 g/mol, XLogP of -0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-ethylsulfonyl-3,7-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 163809174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).