(1R,4S)-5-[2-(trifluoromethoxy)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane

C12H12F3NO4S — CID 129353252

IUPAC(1R,4S)-5-[2-(trifluoromethoxy)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESO=S(=O)(c1ccccc1OC(F)(F)F)N1C[C@H]2C[C@H]1CO2
InChIInChI=1S/C12H12F3NO4S/c13-12(14,15)20-10-3-1-2-4-11(10)21(17,18)16-6-9-5-8(16)7-19-9/h1-4,8-9H,5-7H2/t8-,9+/m0/s1
InChIKeyNWOWBJSFDCPRTE-DTWKUNHWSA-N
MW323.29 g/mol
LogP1.75
Rot. Bonds3

About (1R,4S)-5-[2-(trifluoromethoxy)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane

(1R,4S)-5-[2-(trifluoromethoxy)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 129353252) has the molecular formula C12H12F3NO4S and a molecular weight of 323.29 g/mol. Its IUPAC name is (1R,4S)-5-[2-(trifluoromethoxy)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4S)-5-[2-(trifluoromethoxy)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID129353252
Molecular FormulaC12H12F3NO4S
Molecular Weight323.29 g/mol
Exact Mass323.04
IUPAC Name(1R,4S)-5-[2-(trifluoromethoxy)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESO=S(=O)(c1ccccc1OC(F)(F)F)N1C[C@H]2C[C@H]1CO2
InChIInChI=1S/C12H12F3NO4S/c13-12(14,15)20-10-3-1-2-4-11(10)21(17,18)16-6-9-5-8(16)7-19-9/h1-4,8-9H,5-7H2/t8-,9+/m0/s1
InChIKeyNWOWBJSFDCPRTE-DTWKUNHWSA-N
XLogP1.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-2,5-dimethyl-4-[2-(trifluoromethoxy)phenyl]sulfonylmorpholine
CID 51936673
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CID 129353572
2,6-dimethyl-4-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]sulfonylmorpholine
CID 55601255
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(3S)-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 125118541
(3R)-N-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-amine
CID 124627734
N-methyl-N-phenyl-2-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 3820684
1-[(4-tert-butylphenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine
CID 3548702
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CID 166288755
methyl 1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-2-carboxylate
CID 3775996
2-[2-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 120584128
1-(2,4-dimethylphenyl)sulfonyl-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine
CID 55512284

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-5-[2-(trifluoromethoxy)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4S)-5-[2-(trifluoromethoxy)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane (CID 129353252) is (1R,4S)-5-[2-(trifluoromethoxy)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4S)-5-[2-(trifluoromethoxy)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4S)-5-[2-(trifluoromethoxy)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane is O=S(=O)(c1ccccc1OC(F)(F)F)N1C[C@H]2C[C@H]1CO2.
What is the InChIKey of (1R,4S)-5-[2-(trifluoromethoxy)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is NWOWBJSFDCPRTE-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H12F3NO4S/c13-12(14,15)20-10-3-1-2-4-11(10)21(17,18)16-6-9-5-8(16)7-19-9/h1-4,8-9H,5-7H2/t8-,9+/m0/s1.
What are the key properties of (1R,4S)-5-[2-(trifluoromethoxy)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane?
(1R,4S)-5-[2-(trifluoromethoxy)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 323.29 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-5-[2-(trifluoromethoxy)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 129353252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).