3-pyrrolidin-1-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

C11H22ClN3O2S — CID 119989191

IUPAC3-pyrrolidin-1-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.O=S(=O)(N1CCCC1)N1CCC2CCC(C1)N2
InChIInChI=1S/C11H21N3O2S.ClH/c15-17(16,13-6-1-2-7-13)14-8-5-10-3-4-11(9-14)12-10;/h10-12H,1-9H2;1H
InChIKeyCIHDGPKZUILTMV-UHFFFAOYSA-N
MW295.84 g/mol
LogP0.58
Rot. Bonds2

About 3-pyrrolidin-1-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

3-pyrrolidin-1-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (PubChem CID 119989191) has the molecular formula C11H22ClN3O2S and a molecular weight of 295.84 g/mol. Its IUPAC name is 3-pyrrolidin-1-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.

Molecular Properties

Compound Name3-pyrrolidin-1-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
PubChem CID119989191
Molecular FormulaC11H22ClN3O2S
Molecular Weight295.84 g/mol
Exact Mass295.11
IUPAC Name3-pyrrolidin-1-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.O=S(=O)(N1CCCC1)N1CCC2CCC(C1)N2
InChIInChI=1S/C11H21N3O2S.ClH/c15-17(16,13-6-1-2-7-13)14-8-5-10-3-4-11(9-14)12-10;/h10-12H,1-9H2;1H
InChIKeyCIHDGPKZUILTMV-UHFFFAOYSA-N
XLogP0.58
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.84
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The IUPAC name of 3-pyrrolidin-1-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (CID 119989191) is 3-pyrrolidin-1-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.
What is the SMILES notation for 3-pyrrolidin-1-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The canonical SMILES for 3-pyrrolidin-1-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is Cl.O=S(=O)(N1CCCC1)N1CCC2CCC(C1)N2.
What is the InChIKey of 3-pyrrolidin-1-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The InChIKey is CIHDGPKZUILTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2S.ClH/c15-17(16,13-6-1-2-7-13)14-8-5-10-3-4-11(9-14)12-10;/h10-12H,1-9H2;1H.
What are the key properties of 3-pyrrolidin-1-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
3-pyrrolidin-1-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride has a molecular weight of 295.84 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is sourced from PubChem (CID 119989191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).