9-(cyclohexylmethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane

C14H26N2O2S — CID 120719768

IUPAC9-(cyclohexylmethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
SMILESO=S(=O)(CC1CCCCC1)N1C2CCNCC1CC2
InChIInChI=1S/C14H26N2O2S/c17-19(18,11-12-4-2-1-3-5-12)16-13-6-7-14(16)10-15-9-8-13/h12-15H,1-11H2
InChIKeyWBMYYCSYYPJFQP-UHFFFAOYSA-N
MW286.44 g/mol
LogP1.72
Rot. Bonds3

About 9-(cyclohexylmethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane

9-(cyclohexylmethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 120719768) has the molecular formula C14H26N2O2S and a molecular weight of 286.44 g/mol. Its IUPAC name is 9-(cyclohexylmethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name9-(cyclohexylmethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
PubChem CID120719768
Molecular FormulaC14H26N2O2S
Molecular Weight286.44 g/mol
Exact Mass286.17
IUPAC Name9-(cyclohexylmethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
SMILESO=S(=O)(CC1CCCCC1)N1C2CCNCC1CC2
InChIInChI=1S/C14H26N2O2S/c17-19(18,11-12-4-2-1-3-5-12)16-13-6-7-14(16)10-15-9-8-13/h12-15H,1-11H2
InChIKeyWBMYYCSYYPJFQP-UHFFFAOYSA-N
XLogP1.72
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(cyclohexylmethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 9-(cyclohexylmethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane (CID 120719768) is 9-(cyclohexylmethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 9-(cyclohexylmethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 9-(cyclohexylmethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane is O=S(=O)(CC1CCCCC1)N1C2CCNCC1CC2.
What is the InChIKey of 9-(cyclohexylmethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is WBMYYCSYYPJFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2S/c17-19(18,11-12-4-2-1-3-5-12)16-13-6-7-14(16)10-15-9-8-13/h12-15H,1-11H2.
What are the key properties of 9-(cyclohexylmethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane?
9-(cyclohexylmethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 286.44 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(cyclohexylmethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 120719768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).