(1S)-2-methyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane

C7H14N2O2S — CID 45115786

IUPAC(1S)-2-methyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCN1CC2C[C@H]1CN2S(C)(=O)=O
InChIInChI=1S/C7H14N2O2S/c1-8-4-7-3-6(8)5-9(7)12(2,10)11/h6-7H,3-5H2,1-2H3/t6-,7?/m0/s1
InChIKeyUPSDHFJSECDWPP-PKPIPKONSA-N
MW190.27 g/mol
LogP-0.67
Rot. Bonds1

About (1S)-2-methyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane

(1S)-2-methyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 45115786) has the molecular formula C7H14N2O2S and a molecular weight of 190.27 g/mol. Its IUPAC name is (1S)-2-methyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S)-2-methyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane
PubChem CID45115786
Molecular FormulaC7H14N2O2S
Molecular Weight190.27 g/mol
Exact Mass190.08
IUPAC Name(1S)-2-methyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCN1CC2C[C@H]1CN2S(C)(=O)=O
InChIInChI=1S/C7H14N2O2S/c1-8-4-7-3-6(8)5-9(7)12(2,10)11/h6-7H,3-5H2,1-2H3/t6-,7?/m0/s1
InChIKeyUPSDHFJSECDWPP-PKPIPKONSA-N
XLogP-0.67
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-methyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S)-2-methyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane (CID 45115786) is (1S)-2-methyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S)-2-methyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S)-2-methyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane is CN1CC2C[C@H]1CN2S(C)(=O)=O.
What is the InChIKey of (1S)-2-methyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is UPSDHFJSECDWPP-PKPIPKONSA-N. The full InChI is InChI=1S/C7H14N2O2S/c1-8-4-7-3-6(8)5-9(7)12(2,10)11/h6-7H,3-5H2,1-2H3/t6-,7?/m0/s1.
What are the key properties of (1S)-2-methyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane?
(1S)-2-methyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 190.27 g/mol, XLogP of -0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-methyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 45115786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).