(1R,4S)-2-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane

C6H12N2O2S — CID 98071326

IUPAC(1R,4S)-2-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCS(=O)(=O)N1C[C@@H]2C[C@@H]1CN2
InChIInChI=1S/C6H12N2O2S/c1-11(9,10)8-4-5-2-6(8)3-7-5/h5-7H,2-4H2,1H3/t5-,6+/m0/s1
InChIKeyKQFMRBHXRDGEAH-NTSWFWBYSA-N
MW176.24 g/mol
LogP-1.01
Rot. Bonds1

About (1R,4S)-2-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane

(1R,4S)-2-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 98071326) has the molecular formula C6H12N2O2S and a molecular weight of 176.24 g/mol. Its IUPAC name is (1R,4S)-2-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4S)-2-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane
PubChem CID98071326
Molecular FormulaC6H12N2O2S
Molecular Weight176.24 g/mol
Exact Mass176.06
IUPAC Name(1R,4S)-2-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCS(=O)(=O)N1C[C@@H]2C[C@@H]1CN2
InChIInChI=1S/C6H12N2O2S/c1-11(9,10)8-4-5-2-6(8)3-7-5/h5-7H,2-4H2,1H3/t5-,6+/m0/s1
InChIKeyKQFMRBHXRDGEAH-NTSWFWBYSA-N
XLogP-1.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 5-1.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-2-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4S)-2-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane (CID 98071326) is (1R,4S)-2-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4S)-2-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4S)-2-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane is CS(=O)(=O)N1C[C@@H]2C[C@@H]1CN2.
What is the InChIKey of (1R,4S)-2-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is KQFMRBHXRDGEAH-NTSWFWBYSA-N. The full InChI is InChI=1S/C6H12N2O2S/c1-11(9,10)8-4-5-2-6(8)3-7-5/h5-7H,2-4H2,1H3/t5-,6+/m0/s1.
What are the key properties of (1R,4S)-2-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane?
(1R,4S)-2-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 176.24 g/mol, XLogP of -1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-2-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 98071326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).