(1R,5R)-6-(1-benzofuran-2-ylmethyl)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane

C17H22N2O3S — CID 72885741

IUPAC(1R,5R)-6-(1-benzofuran-2-ylmethyl)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
SMILESCS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1cc3ccccc3o1)C2
InChIInChI=1S/C17H22N2O3S/c1-23(20,21)19-10-13-6-7-15(11-19)18(9-13)12-16-8-14-4-2-3-5-17(14)22-16/h2-5,8,13,15H,6-7,9-12H2,1H3/t13-,15-/m1/s1
InChIKeyAQAFREINSGZNEB-UKRRQHHQSA-N
MW334.44 g/mol
LogP2.29
Rot. Bonds3

About (1R,5R)-6-(1-benzofuran-2-ylmethyl)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane

(1R,5R)-6-(1-benzofuran-2-ylmethyl)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 72885741) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is (1R,5R)-6-(1-benzofuran-2-ylmethyl)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1R,5R)-6-(1-benzofuran-2-ylmethyl)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
PubChem CID72885741
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name(1R,5R)-6-(1-benzofuran-2-ylmethyl)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
SMILESCS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1cc3ccccc3o1)C2
InChIInChI=1S/C17H22N2O3S/c1-23(20,21)19-10-13-6-7-15(11-19)18(9-13)12-16-8-14-4-2-3-5-17(14)22-16/h2-5,8,13,15H,6-7,9-12H2,1H3/t13-,15-/m1/s1
InChIKeyAQAFREINSGZNEB-UKRRQHHQSA-N
XLogP2.29
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-6-(1-benzofuran-2-ylmethyl)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1R,5R)-6-(1-benzofuran-2-ylmethyl)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane (CID 72885741) is (1R,5R)-6-(1-benzofuran-2-ylmethyl)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1R,5R)-6-(1-benzofuran-2-ylmethyl)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1R,5R)-6-(1-benzofuran-2-ylmethyl)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane is CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1cc3ccccc3o1)C2.
What is the InChIKey of (1R,5R)-6-(1-benzofuran-2-ylmethyl)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is AQAFREINSGZNEB-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-23(20,21)19-10-13-6-7-15(11-19)18(9-13)12-16-8-14-4-2-3-5-17(14)22-16/h2-5,8,13,15H,6-7,9-12H2,1H3/t13-,15-/m1/s1.
What are the key properties of (1R,5R)-6-(1-benzofuran-2-ylmethyl)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane?
(1R,5R)-6-(1-benzofuran-2-ylmethyl)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 334.44 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-6-(1-benzofuran-2-ylmethyl)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 72885741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).