4-ethyl-5-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C14H19FN2O2S — CID 66207758

IUPAC4-ethyl-5-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C14H19FN2O2S/c1-2-14-13-8-16-7-10(13)9-17(14)20(18,19)12-5-3-4-11(15)6-12/h3-6,10,13-14,16H,2,7-9H2,1H3
InChIKeyIIAWETSFVSEAAT-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.44
Rot. Bonds3

About 4-ethyl-5-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

4-ethyl-5-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66207758) has the molecular formula C14H19FN2O2S and a molecular weight of 298.38 g/mol. Its IUPAC name is 4-ethyl-5-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4-ethyl-5-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66207758
Molecular FormulaC14H19FN2O2S
Molecular Weight298.38 g/mol
Exact Mass298.12
IUPAC Name4-ethyl-5-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C14H19FN2O2S/c1-2-14-13-8-16-7-10(13)9-17(14)20(18,19)12-5-3-4-11(15)6-12/h3-6,10,13-14,16H,2,7-9H2,1H3
InChIKeyIIAWETSFVSEAAT-UHFFFAOYSA-N
XLogP1.44
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 4-ethyl-5-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66207758) is 4-ethyl-5-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4-ethyl-5-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4-ethyl-5-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCC1C2CNCC2CN1S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of 4-ethyl-5-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is IIAWETSFVSEAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2S/c1-2-14-13-8-16-7-10(13)9-17(14)20(18,19)12-5-3-4-11(15)6-12/h3-6,10,13-14,16H,2,7-9H2,1H3.
What are the key properties of 4-ethyl-5-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
4-ethyl-5-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 298.38 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66207758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).