3-ethylsulfonyl-6-[(2-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane

C14H19FN2O2S — CID 134073274

IUPAC3-ethylsulfonyl-6-[(2-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane
SMILESCCS(=O)(=O)N1CC2CN(Cc3ccccc3F)C2C1
InChIInChI=1S/C14H19FN2O2S/c1-2-20(18,19)17-9-12-8-16(14(12)10-17)7-11-5-3-4-6-13(11)15/h3-6,12,14H,2,7-10H2,1H3
InChIKeyCRPMCOWEZBQTQH-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.29
Rot. Bonds4

About 3-ethylsulfonyl-6-[(2-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane

3-ethylsulfonyl-6-[(2-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane (PubChem CID 134073274) has the molecular formula C14H19FN2O2S and a molecular weight of 298.38 g/mol. Its IUPAC name is 3-ethylsulfonyl-6-[(2-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane.

Molecular Properties

Compound Name3-ethylsulfonyl-6-[(2-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane
PubChem CID134073274
Molecular FormulaC14H19FN2O2S
Molecular Weight298.38 g/mol
Exact Mass298.12
IUPAC Name3-ethylsulfonyl-6-[(2-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane
SMILESCCS(=O)(=O)N1CC2CN(Cc3ccccc3F)C2C1
InChIInChI=1S/C14H19FN2O2S/c1-2-20(18,19)17-9-12-8-16(14(12)10-17)7-11-5-3-4-6-13(11)15/h3-6,12,14H,2,7-10H2,1H3
InChIKeyCRPMCOWEZBQTQH-UHFFFAOYSA-N
XLogP1.29
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzylsulfonyl-6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane
CID 131638522
5-[(2-fluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66210692
1-[(2-fluorophenyl)methyl]-4-(1-propylsulfonylpiperidin-4-yl)piperidine
CID 155495769
5-tert-butyl-2-cyclopropyl-1-[(2-fluorophenyl)methyl]piperazine
CID 64842417
3,4-diethyl-1-[(2-fluorophenyl)methyl]pyrrolidine
CID 166944800
2-[(2-fluorophenyl)methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride
CID 86815171
(3aR,6S,6aR)-4-[(2-fluorophenyl)methyl]-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
CID 98895812
1-[(2-fluorophenyl)methyl]-5-methyl-2-propylpiperazine
CID 64845681
(3R)-1-(2-ethylphenyl)-4-[(2-fluorophenyl)methyl]-3-methylpiperazin-2-one
CID 93290632
(4aR,7aS)-4-benzyl-6-ethylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 99107701
azane;1-ethyl-2-fluorobenzene
CID 66657049
4-chloro-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one
CID 168688746

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-6-[(2-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane?
The IUPAC name of 3-ethylsulfonyl-6-[(2-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane (CID 134073274) is 3-ethylsulfonyl-6-[(2-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane.
What is the SMILES notation for 3-ethylsulfonyl-6-[(2-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane?
The canonical SMILES for 3-ethylsulfonyl-6-[(2-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane is CCS(=O)(=O)N1CC2CN(Cc3ccccc3F)C2C1.
What is the InChIKey of 3-ethylsulfonyl-6-[(2-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane?
The InChIKey is CRPMCOWEZBQTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2S/c1-2-20(18,19)17-9-12-8-16(14(12)10-17)7-11-5-3-4-6-13(11)15/h3-6,12,14H,2,7-10H2,1H3.
What are the key properties of 3-ethylsulfonyl-6-[(2-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane?
3-ethylsulfonyl-6-[(2-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane has a molecular weight of 298.38 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-6-[(2-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane is sourced from PubChem (CID 134073274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).