(1S,6R)-3-ethylsulfonyl-3,9-diazabicyclo[4.2.1]nonane

C9H18N2O2S — CID 50976186

IUPAC(1S,6R)-3-ethylsulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCCS(=O)(=O)N1CC[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C9H18N2O2S/c1-2-14(12,13)11-6-5-8-3-4-9(7-11)10-8/h8-10H,2-7H2,1H3/t8-,9+/m1/s1
InChIKeyBMUVDCHKMBHVBW-BDAKNGLRSA-N
MW218.32 g/mol
LogP0.16
Rot. Bonds2

About (1S,6R)-3-ethylsulfonyl-3,9-diazabicyclo[4.2.1]nonane

(1S,6R)-3-ethylsulfonyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 50976186) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is (1S,6R)-3-ethylsulfonyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name(1S,6R)-3-ethylsulfonyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID50976186
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Name(1S,6R)-3-ethylsulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCCS(=O)(=O)N1CC[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C9H18N2O2S/c1-2-14(12,13)11-6-5-8-3-4-9(7-11)10-8/h8-10H,2-7H2,1H3/t8-,9+/m1/s1
InChIKeyBMUVDCHKMBHVBW-BDAKNGLRSA-N
XLogP0.16
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 ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-3-ethylsulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of (1S,6R)-3-ethylsulfonyl-3,9-diazabicyclo[4.2.1]nonane (CID 50976186) is (1S,6R)-3-ethylsulfonyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for (1S,6R)-3-ethylsulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for (1S,6R)-3-ethylsulfonyl-3,9-diazabicyclo[4.2.1]nonane is CCS(=O)(=O)N1CC[C@H]2CC[C@@H](C1)N2.
What is the InChIKey of (1S,6R)-3-ethylsulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is BMUVDCHKMBHVBW-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-2-14(12,13)11-6-5-8-3-4-9(7-11)10-8/h8-10H,2-7H2,1H3/t8-,9+/m1/s1.
What are the key properties of (1S,6R)-3-ethylsulfonyl-3,9-diazabicyclo[4.2.1]nonane?
(1S,6R)-3-ethylsulfonyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 218.32 g/mol, XLogP of 0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-3-ethylsulfonyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 50976186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).