5-(3-fluoro-4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane

C12H14FNO3S — CID 122245199

IUPAC5-(3-fluoro-4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCc1ccc(S(=O)(=O)N2CC3CC2CO3)cc1F
InChIInChI=1S/C12H14FNO3S/c1-8-2-3-11(5-12(8)13)18(15,16)14-6-10-4-9(14)7-17-10/h2-3,5,9-10H,4,6-7H2,1H3
InChIKeyGPDAWUVJZNKJLY-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.30
Rot. Bonds2

About 5-(3-fluoro-4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane

5-(3-fluoro-4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 122245199) has the molecular formula C12H14FNO3S and a molecular weight of 271.31 g/mol. Its IUPAC name is 5-(3-fluoro-4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5-(3-fluoro-4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID122245199
Molecular FormulaC12H14FNO3S
Molecular Weight271.31 g/mol
Exact Mass271.07
IUPAC Name5-(3-fluoro-4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCc1ccc(S(=O)(=O)N2CC3CC2CO3)cc1F
InChIInChI=1S/C12H14FNO3S/c1-8-2-3-11(5-12(8)13)18(15,16)14-6-10-4-9(14)7-17-10/h2-3,5,9-10H,4,6-7H2,1H3
InChIKeyGPDAWUVJZNKJLY-UHFFFAOYSA-N
XLogP1.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of 5-(3-fluoro-4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane (CID 122245199) is 5-(3-fluoro-4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 5-(3-fluoro-4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for 5-(3-fluoro-4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane is Cc1ccc(S(=O)(=O)N2CC3CC2CO3)cc1F.
What is the InChIKey of 5-(3-fluoro-4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is GPDAWUVJZNKJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3S/c1-8-2-3-11(5-12(8)13)18(15,16)14-6-10-4-9(14)7-17-10/h2-3,5,9-10H,4,6-7H2,1H3.
What are the key properties of 5-(3-fluoro-4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane?
5-(3-fluoro-4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 271.31 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 122245199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).