9-methyl-3-(2-piperazin-1-ylethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane

C14H28N4O2S — CID 79165405

IUPAC9-methyl-3-(2-piperazin-1-ylethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
SMILESCN1C2CCC1CN(S(=O)(=O)CCN1CCNCC1)CC2
InChIInChI=1S/C14H28N4O2S/c1-16-13-2-3-14(16)12-18(7-4-13)21(19,20)11-10-17-8-5-15-6-9-17/h13-15H,2-12H2,1H3
InChIKeyBJKCWWBEHVGKPZ-UHFFFAOYSA-N
MW316.47 g/mol
LogP-0.61
Rot. Bonds4

About 9-methyl-3-(2-piperazin-1-ylethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane

9-methyl-3-(2-piperazin-1-ylethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 79165405) has the molecular formula C14H28N4O2S and a molecular weight of 316.47 g/mol. Its IUPAC name is 9-methyl-3-(2-piperazin-1-ylethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name9-methyl-3-(2-piperazin-1-ylethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
PubChem CID79165405
Molecular FormulaC14H28N4O2S
Molecular Weight316.47 g/mol
Exact Mass316.19
IUPAC Name9-methyl-3-(2-piperazin-1-ylethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
SMILESCN1C2CCC1CN(S(=O)(=O)CCN1CCNCC1)CC2
InChIInChI=1S/C14H28N4O2S/c1-16-13-2-3-14(16)12-18(7-4-13)21(19,20)11-10-17-8-5-15-6-9-17/h13-15H,2-12H2,1H3
InChIKeyBJKCWWBEHVGKPZ-UHFFFAOYSA-N
XLogP-0.61
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-3-(2-piperazin-1-ylethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 9-methyl-3-(2-piperazin-1-ylethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane (CID 79165405) is 9-methyl-3-(2-piperazin-1-ylethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 9-methyl-3-(2-piperazin-1-ylethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 9-methyl-3-(2-piperazin-1-ylethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane is CN1C2CCC1CN(S(=O)(=O)CCN1CCNCC1)CC2.
What is the InChIKey of 9-methyl-3-(2-piperazin-1-ylethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is BJKCWWBEHVGKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O2S/c1-16-13-2-3-14(16)12-18(7-4-13)21(19,20)11-10-17-8-5-15-6-9-17/h13-15H,2-12H2,1H3.
What are the key properties of 9-methyl-3-(2-piperazin-1-ylethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane?
9-methyl-3-(2-piperazin-1-ylethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 316.47 g/mol, XLogP of -0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3-(2-piperazin-1-ylethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 79165405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).