9-(2-fluoro-5-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane

C14H19FN2O2S — CID 120719538

IUPAC9-(2-fluoro-5-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCc1ccc(F)c(S(=O)(=O)N2C3CCNCC2CC3)c1
InChIInChI=1S/C14H19FN2O2S/c1-10-2-5-13(15)14(8-10)20(18,19)17-11-3-4-12(17)9-16-7-6-11/h2,5,8,11-12,16H,3-4,6-7,9H2,1H3
InChIKeyKOCPWLJQLGLPEI-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.65
Rot. Bonds2

About 9-(2-fluoro-5-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane

9-(2-fluoro-5-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 120719538) has the molecular formula C14H19FN2O2S and a molecular weight of 298.38 g/mol. Its IUPAC name is 9-(2-fluoro-5-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name9-(2-fluoro-5-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID120719538
Molecular FormulaC14H19FN2O2S
Molecular Weight298.38 g/mol
Exact Mass298.12
IUPAC Name9-(2-fluoro-5-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCc1ccc(F)c(S(=O)(=O)N2C3CCNCC2CC3)c1
InChIInChI=1S/C14H19FN2O2S/c1-10-2-5-13(15)14(8-10)20(18,19)17-11-3-4-12(17)9-16-7-6-11/h2,5,8,11-12,16H,3-4,6-7,9H2,1H3
InChIKeyKOCPWLJQLGLPEI-UHFFFAOYSA-N
XLogP1.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(2-fluoro-5-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 9-(2-fluoro-5-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane (CID 120719538) is 9-(2-fluoro-5-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 9-(2-fluoro-5-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 9-(2-fluoro-5-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane is Cc1ccc(F)c(S(=O)(=O)N2C3CCNCC2CC3)c1.
What is the InChIKey of 9-(2-fluoro-5-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is KOCPWLJQLGLPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2S/c1-10-2-5-13(15)14(8-10)20(18,19)17-11-3-4-12(17)9-16-7-6-11/h2,5,8,11-12,16H,3-4,6-7,9H2,1H3.
What are the key properties of 9-(2-fluoro-5-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
9-(2-fluoro-5-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 298.38 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-fluoro-5-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 120719538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).