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

C12H16N2O2S — CID 69074974

IUPAC(1S,4S)-2-(4-methylsulfonylphenyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCS(=O)(=O)c1ccc(N2C[C@@H]3C[C@H]2CN3)cc1
InChIInChI=1S/C12H16N2O2S/c1-17(15,16)12-4-2-10(3-5-12)14-8-9-6-11(14)7-13-9/h2-5,9,11,13H,6-8H2,1H3/t9-,11-/m0/s1
InChIKeyLMZXRFSBBRVFON-ONGXEEELSA-N
MW252.34 g/mol
LogP0.64
Rot. Bonds2

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

(1S,4S)-2-(4-methylsulfonylphenyl)-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 69074974) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is (1S,4S)-2-(4-methylsulfonylphenyl)-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-(4-methylsulfonylphenyl)-2,5-diazabicyclo[2.2.1]heptane
PubChem CID69074974
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name(1S,4S)-2-(4-methylsulfonylphenyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCS(=O)(=O)c1ccc(N2C[C@@H]3C[C@H]2CN3)cc1
InChIInChI=1S/C12H16N2O2S/c1-17(15,16)12-4-2-10(3-5-12)14-8-9-6-11(14)7-13-9/h2-5,9,11,13H,6-8H2,1H3/t9-,11-/m0/s1
InChIKeyLMZXRFSBBRVFON-ONGXEEELSA-N
XLogP0.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(4-methylsulfonylphenyl)-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-(4-methylsulfonylphenyl)-2,5-diazabicyclo[2.2.1]heptane (CID 69074974) is (1S,4S)-2-(4-methylsulfonylphenyl)-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-(4-methylsulfonylphenyl)-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-(4-methylsulfonylphenyl)-2,5-diazabicyclo[2.2.1]heptane is CS(=O)(=O)c1ccc(N2C[C@@H]3C[C@H]2CN3)cc1.
What is the InChIKey of (1S,4S)-2-(4-methylsulfonylphenyl)-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is LMZXRFSBBRVFON-ONGXEEELSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-17(15,16)12-4-2-10(3-5-12)14-8-9-6-11(14)7-13-9/h2-5,9,11,13H,6-8H2,1H3/t9-,11-/m0/s1.
What are the key properties of (1S,4S)-2-(4-methylsulfonylphenyl)-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-(4-methylsulfonylphenyl)-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 252.34 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(4-methylsulfonylphenyl)-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 69074974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).