2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane

C13H17NO2S — CID 3243239

IUPAC2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane
SMILESCc1ccc(S(=O)(=O)N2CC3CCC2C3)cc1
InChIInChI=1S/C13H17NO2S/c1-10-2-6-13(7-3-10)17(15,16)14-9-11-4-5-12(14)8-11/h2-3,6-7,11-12H,4-5,8-9H2,1H3
InChIKeyYNGXELUSFDIWBM-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.17
Rot. Bonds2

About 2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane

2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane (PubChem CID 3243239) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane
PubChem CID3243239
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane
SMILESCc1ccc(S(=O)(=O)N2CC3CCC2C3)cc1
InChIInChI=1S/C13H17NO2S/c1-10-2-6-13(7-3-10)17(15,16)14-9-11-4-5-12(14)8-11/h2-3,6-7,11-12H,4-5,8-9H2,1H3
InChIKeyYNGXELUSFDIWBM-UHFFFAOYSA-N
XLogP2.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane (CID 3243239) is 2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane is Cc1ccc(S(=O)(=O)N2CC3CCC2C3)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane?
The InChIKey is YNGXELUSFDIWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-10-2-6-13(7-3-10)17(15,16)14-9-11-4-5-12(14)8-11/h2-3,6-7,11-12H,4-5,8-9H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane?
2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane has a molecular weight of 251.35 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 3243239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).