(1S,3S,4S)-2-ethylsulfonyl-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[2.2.1]heptane

C15H20FNO3S — CID 124895876

IUPAC(1S,3S,4S)-2-ethylsulfonyl-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[2.2.1]heptane
SMILESCCS(=O)(=O)N1[C@H]2CC[C@@H](C2)[C@H]1COc1ccc(F)cc1
InChIInChI=1S/C15H20FNO3S/c1-2-21(18,19)17-13-6-3-11(9-13)15(17)10-20-14-7-4-12(16)5-8-14/h4-5,7-8,11,13,15H,2-3,6,9-10H2,1H3/t11-,13-,15+/m0/s1
InChIKeyUSMFCRCFQNUNJL-CORIIIEPSA-N
MW313.39 g/mol
LogP2.41
Rot. Bonds5

About (1S,3S,4S)-2-ethylsulfonyl-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[2.2.1]heptane

(1S,3S,4S)-2-ethylsulfonyl-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[2.2.1]heptane (PubChem CID 124895876) has the molecular formula C15H20FNO3S and a molecular weight of 313.39 g/mol. Its IUPAC name is (1S,3S,4S)-2-ethylsulfonyl-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,3S,4S)-2-ethylsulfonyl-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[2.2.1]heptane
PubChem CID124895876
Molecular FormulaC15H20FNO3S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC Name(1S,3S,4S)-2-ethylsulfonyl-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[2.2.1]heptane
SMILESCCS(=O)(=O)N1[C@H]2CC[C@@H](C2)[C@H]1COc1ccc(F)cc1
InChIInChI=1S/C15H20FNO3S/c1-2-21(18,19)17-13-6-3-11(9-13)15(17)10-20-14-7-4-12(16)5-8-14/h4-5,7-8,11,13,15H,2-3,6,9-10H2,1H3/t11-,13-,15+/m0/s1
InChIKeyUSMFCRCFQNUNJL-CORIIIEPSA-N
XLogP2.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S)-2-ethylsulfonyl-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,3S,4S)-2-ethylsulfonyl-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[2.2.1]heptane (CID 124895876) is (1S,3S,4S)-2-ethylsulfonyl-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,3S,4S)-2-ethylsulfonyl-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,3S,4S)-2-ethylsulfonyl-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[2.2.1]heptane is CCS(=O)(=O)N1[C@H]2CC[C@@H](C2)[C@H]1COc1ccc(F)cc1.
What is the InChIKey of (1S,3S,4S)-2-ethylsulfonyl-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[2.2.1]heptane?
The InChIKey is USMFCRCFQNUNJL-CORIIIEPSA-N. The full InChI is InChI=1S/C15H20FNO3S/c1-2-21(18,19)17-13-6-3-11(9-13)15(17)10-20-14-7-4-12(16)5-8-14/h4-5,7-8,11,13,15H,2-3,6,9-10H2,1H3/t11-,13-,15+/m0/s1.
What are the key properties of (1S,3S,4S)-2-ethylsulfonyl-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[2.2.1]heptane?
(1S,3S,4S)-2-ethylsulfonyl-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[2.2.1]heptane has a molecular weight of 313.39 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S)-2-ethylsulfonyl-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 124895876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).