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

C11H22N2O2S — CID 118931495

IUPAC(1R,4R)-2-(4-methylpentylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)CCCS(=O)(=O)N1C[C@H]2C[C@@H]1CN2
InChIInChI=1S/C11H22N2O2S/c1-9(2)4-3-5-16(14,15)13-8-10-6-11(13)7-12-10/h9-12H,3-8H2,1-2H3/t10-,11-/m1/s1
InChIKeyOKXMJDJDRHNJHD-GHMZBOCLSA-N
MW246.38 g/mol
LogP0.80
Rot. Bonds5

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

(1R,4R)-2-(4-methylpentylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 118931495) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is (1R,4R)-2-(4-methylpentylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4R)-2-(4-methylpentylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane
PubChem CID118931495
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name(1R,4R)-2-(4-methylpentylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)CCCS(=O)(=O)N1C[C@H]2C[C@@H]1CN2
InChIInChI=1S/C11H22N2O2S/c1-9(2)4-3-5-16(14,15)13-8-10-6-11(13)7-12-10/h9-12H,3-8H2,1-2H3/t10-,11-/m1/s1
InChIKeyOKXMJDJDRHNJHD-GHMZBOCLSA-N
XLogP0.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-2-(4-methylpentylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4R)-2-(4-methylpentylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane (CID 118931495) is (1R,4R)-2-(4-methylpentylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4R)-2-(4-methylpentylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4R)-2-(4-methylpentylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane is CC(C)CCCS(=O)(=O)N1C[C@H]2C[C@@H]1CN2.
What is the InChIKey of (1R,4R)-2-(4-methylpentylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is OKXMJDJDRHNJHD-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-9(2)4-3-5-16(14,15)13-8-10-6-11(13)7-12-10/h9-12H,3-8H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of (1R,4R)-2-(4-methylpentylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane?
(1R,4R)-2-(4-methylpentylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 246.38 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-2-(4-methylpentylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 118931495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).