3-(oxan-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

C12H23ClN2O3S — CID 120875403

IUPAC3-(oxan-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.O=S(=O)(C1CCCOC1)N1CCC2CCC(C1)N2
InChIInChI=1S/C12H22N2O3S.ClH/c15-18(16,12-2-1-7-17-9-12)14-6-5-10-3-4-11(8-14)13-10;/h10-13H,1-9H2;1H
InChIKeyASKGNQJKDBCUSQ-UHFFFAOYSA-N
MW310.85 g/mol
LogP0.74
Rot. Bonds2

About 3-(oxan-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

3-(oxan-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (PubChem CID 120875403) has the molecular formula C12H23ClN2O3S and a molecular weight of 310.85 g/mol. Its IUPAC name is 3-(oxan-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.

Molecular Properties

Compound Name3-(oxan-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
PubChem CID120875403
Molecular FormulaC12H23ClN2O3S
Molecular Weight310.85 g/mol
Exact Mass310.11
IUPAC Name3-(oxan-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.O=S(=O)(C1CCCOC1)N1CCC2CCC(C1)N2
InChIInChI=1S/C12H22N2O3S.ClH/c15-18(16,12-2-1-7-17-9-12)14-6-5-10-3-4-11(8-14)13-10;/h10-13H,1-9H2;1H
InChIKeyASKGNQJKDBCUSQ-UHFFFAOYSA-N
XLogP0.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.85
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The IUPAC name of 3-(oxan-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (CID 120875403) is 3-(oxan-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.
What is the SMILES notation for 3-(oxan-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The canonical SMILES for 3-(oxan-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is Cl.O=S(=O)(C1CCCOC1)N1CCC2CCC(C1)N2.
What is the InChIKey of 3-(oxan-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The InChIKey is ASKGNQJKDBCUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S.ClH/c15-18(16,12-2-1-7-17-9-12)14-6-5-10-3-4-11(8-14)13-10;/h10-13H,1-9H2;1H.
What are the key properties of 3-(oxan-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
3-(oxan-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride has a molecular weight of 310.85 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is sourced from PubChem (CID 120875403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).