6-fluoro-7-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]hept-6-ene

C14H16FNO2S — CID 102259528

IUPAC6-fluoro-7-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]hept-6-ene
SMILESCC1=C(F)C2CN(S(=O)(=O)c3ccc(C)cc3)CC12
InChIInChI=1S/C14H16FNO2S/c1-9-3-5-11(6-4-9)19(17,18)16-7-12-10(2)14(15)13(12)8-16/h3-6,12-13H,7-8H2,1-2H3
InChIKeyFKDZVJKLYOJMPC-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.49
Rot. Bonds2

About 6-fluoro-7-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]hept-6-ene

6-fluoro-7-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]hept-6-ene (PubChem CID 102259528) has the molecular formula C14H16FNO2S and a molecular weight of 281.35 g/mol. Its IUPAC name is 6-fluoro-7-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]hept-6-ene.

Molecular Properties

Compound Name6-fluoro-7-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]hept-6-ene
PubChem CID102259528
Molecular FormulaC14H16FNO2S
Molecular Weight281.35 g/mol
Exact Mass281.09
IUPAC Name6-fluoro-7-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]hept-6-ene
SMILESCC1=C(F)C2CN(S(=O)(=O)c3ccc(C)cc3)CC12
InChIInChI=1S/C14H16FNO2S/c1-9-3-5-11(6-4-9)19(17,18)16-7-12-10(2)14(15)13(12)8-16/h3-6,12-13H,7-8H2,1-2H3
InChIKeyFKDZVJKLYOJMPC-UHFFFAOYSA-N
XLogP2.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]hept-6-ene?
The IUPAC name of 6-fluoro-7-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]hept-6-ene (CID 102259528) is 6-fluoro-7-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]hept-6-ene.
What is the SMILES notation for 6-fluoro-7-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]hept-6-ene?
The canonical SMILES for 6-fluoro-7-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]hept-6-ene is CC1=C(F)C2CN(S(=O)(=O)c3ccc(C)cc3)CC12.
What is the InChIKey of 6-fluoro-7-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]hept-6-ene?
The InChIKey is FKDZVJKLYOJMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2S/c1-9-3-5-11(6-4-9)19(17,18)16-7-12-10(2)14(15)13(12)8-16/h3-6,12-13H,7-8H2,1-2H3.
What are the key properties of 6-fluoro-7-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]hept-6-ene?
6-fluoro-7-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]hept-6-ene has a molecular weight of 281.35 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]hept-6-ene is sourced from PubChem (CID 102259528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).