[(1R,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-[2-(methylsulfonylmethyl)phenyl]methanone

C15H20N2O3S — CID 125474467

IUPAC[(1R,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-[2-(methylsulfonylmethyl)phenyl]methanone
SMILESCS(=O)(=O)Cc1ccccc1C(=O)N1C[C@H]2CN[C@@H](C2)C1
InChIInChI=1S/C15H20N2O3S/c1-21(19,20)10-12-4-2-3-5-14(12)15(18)17-8-11-6-13(9-17)16-7-11/h2-5,11,13,16H,6-10H2,1H3/t11-,13+/m1/s1
InChIKeyYXTWDIUBTXTLRY-YPMHNXCESA-N
MW308.40 g/mol
LogP0.67
Rot. Bonds3

About [(1R,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-[2-(methylsulfonylmethyl)phenyl]methanone

[(1R,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-[2-(methylsulfonylmethyl)phenyl]methanone (PubChem CID 125474467) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is [(1R,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-[2-(methylsulfonylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[(1R,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-[2-(methylsulfonylmethyl)phenyl]methanone
PubChem CID125474467
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name[(1R,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-[2-(methylsulfonylmethyl)phenyl]methanone
SMILESCS(=O)(=O)Cc1ccccc1C(=O)N1C[C@H]2CN[C@@H](C2)C1
InChIInChI=1S/C15H20N2O3S/c1-21(19,20)10-12-4-2-3-5-14(12)15(18)17-8-11-6-13(9-17)16-7-11/h2-5,11,13,16H,6-10H2,1H3/t11-,13+/m1/s1
InChIKeyYXTWDIUBTXTLRY-YPMHNXCESA-N
XLogP0.67
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-[2-(methylsulfonylmethyl)phenyl]methanone?
The IUPAC name of [(1R,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-[2-(methylsulfonylmethyl)phenyl]methanone (CID 125474467) is [(1R,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-[2-(methylsulfonylmethyl)phenyl]methanone.
What is the SMILES notation for [(1R,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-[2-(methylsulfonylmethyl)phenyl]methanone?
The canonical SMILES for [(1R,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-[2-(methylsulfonylmethyl)phenyl]methanone is CS(=O)(=O)Cc1ccccc1C(=O)N1C[C@H]2CN[C@@H](C2)C1.
What is the InChIKey of [(1R,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-[2-(methylsulfonylmethyl)phenyl]methanone?
The InChIKey is YXTWDIUBTXTLRY-YPMHNXCESA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-21(19,20)10-12-4-2-3-5-14(12)15(18)17-8-11-6-13(9-17)16-7-11/h2-5,11,13,16H,6-10H2,1H3/t11-,13+/m1/s1.
What are the key properties of [(1R,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-[2-(methylsulfonylmethyl)phenyl]methanone?
[(1R,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-[2-(methylsulfonylmethyl)phenyl]methanone has a molecular weight of 308.40 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-[2-(methylsulfonylmethyl)phenyl]methanone is sourced from PubChem (CID 125474467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).